N-[2-[2-[2-[[4-(aminomethyl)phenyl]carbamothioylamino]ethyl-[2-[[4-(2-methylpropyl)phenyl]carbamothioylamino]ethyl]amino]ethylamino]ethyl]ethanethioamide

C29H46N8S3 — CID 171827348

IUPACN-[2-[2-[2-[[4-(aminomethyl)phenyl]carbamothioylamino]ethyl-[2-[[4-(2-methylpropyl)phenyl]carbamothioylamino]ethyl]amino]ethylamino]ethyl]ethanethioamide
SMILESCC(=S)NCCNCCN(CCNC(=S)Nc1ccc(CN)cc1)CCNC(=S)Nc1ccc(CC(C)C)cc1
InChIInChI=1S/C29H46N8S3/c1-22(2)20-24-4-8-26(9-5-24)35-28(39)33-15-18-37(17-14-31-12-13-32-23(3)38)19-16-34-29(40)36-27-10-6-25(21-30)7-11-27/h4-11,22,31H,12-21,30H2,1-3H3,(H,32,38)(H2,33,35,39)(H2,34,36,40)
InChIKeyPWROPAJXPVWXHV-UHFFFAOYSA-N
MW602.94 g/mol
LogP3.45
Rot. Bonds17

About N-[2-[2-[2-[[4-(aminomethyl)phenyl]carbamothioylamino]ethyl-[2-[[4-(2-methylpropyl)phenyl]carbamothioylamino]ethyl]amino]ethylamino]ethyl]ethanethioamide

N-[2-[2-[2-[[4-(aminomethyl)phenyl]carbamothioylamino]ethyl-[2-[[4-(2-methylpropyl)phenyl]carbamothioylamino]ethyl]amino]ethylamino]ethyl]ethanethioamide (PubChem CID 171827348) has the molecular formula C29H46N8S3 and a molecular weight of 602.94 g/mol. Its IUPAC name is N-[2-[2-[2-[[4-(aminomethyl)phenyl]carbamothioylamino]ethyl-[2-[[4-(2-methylpropyl)phenyl]carbamothioylamino]ethyl]amino]ethylamino]ethyl]ethanethioamide.

Molecular Properties

Compound NameN-[2-[2-[2-[[4-(aminomethyl)phenyl]carbamothioylamino]ethyl-[2-[[4-(2-methylpropyl)phenyl]carbamothioylamino]ethyl]amino]ethylamino]ethyl]ethanethioamide
PubChem CID171827348
Molecular FormulaC29H46N8S3
Molecular Weight602.94 g/mol
Exact Mass602.30
IUPAC NameN-[2-[2-[2-[[4-(aminomethyl)phenyl]carbamothioylamino]ethyl-[2-[[4-(2-methylpropyl)phenyl]carbamothioylamino]ethyl]amino]ethylamino]ethyl]ethanethioamide
SMILESCC(=S)NCCNCCN(CCNC(=S)Nc1ccc(CN)cc1)CCNC(=S)Nc1ccc(CC(C)C)cc1
InChIInChI=1S/C29H46N8S3/c1-22(2)20-24-4-8-26(9-5-24)35-28(39)33-15-18-37(17-14-31-12-13-32-23(3)38)19-16-34-29(40)36-27-10-6-25(21-30)7-11-27/h4-11,22,31H,12-21,30H2,1-3H3,(H,32,38)(H2,33,35,39)(H2,34,36,40)
InChIKeyPWROPAJXPVWXHV-UHFFFAOYSA-N
XLogP3.45
TPSA101.44 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.94
LogP ≤ 53.45
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-[2-[2-[2-[[4-(aminomethyl)phenyl]carbamothioylamino]ethyl-[2-[[4-(2-methylpropyl)phenyl]carbamothioylamino]ethyl]amino]ethylamino]ethyl]ethanethioamide with MolForge

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Related Compounds

1-[2-[di(propan-2-yl)amino]ethyl]-3-(4-ethylphenyl)thiourea
CID 8659730
1-amino-3-[4-(aminomethyl)phenyl]thiourea
CID 151819170
1-[2-(dimethylamino)ethyl]-3-(4-propan-2-ylphenyl)thiourea
CID 8624818
1-[4-(aminomethyl)phenyl]-3-(3-methylbutyl)urea
CID 43132978
1-[2-[bis[2-[(3-chlorophenyl)carbamothioylamino]ethyl]amino]ethyl]-3-(3-chlorophenyl)thiourea
CID 102342442
1-(3-methylbutyl)-3-[[4-(2-methylpropyl)phenyl]methyl]thiourea
CID 58663990
N-[4-(aminomethyl)phenyl]-2-[methyl(3-methylbutyl)amino]propanamide
CID 61425557
N-[4-(aminomethyl)phenyl]-3-[ethyl(2-methylpropyl)amino]propanamide
CID 43273391
N'-[4-(2-methylpropyl)phenyl]ethane-1,2-diamine
CID 59849275
[4-(2-methylpropyl)phenyl]carbamic acid
CID 115170610
3-amino-2-hydroxy-N-[4-(2-methylpropyl)phenyl]propanamide
CID 115180236
[4-(2-methylpropyl)phenyl]carbamothioic S-acid
CID 115169658

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[[4-(aminomethyl)phenyl]carbamothioylamino]ethyl-[2-[[4-(2-methylpropyl)phenyl]carbamothioylamino]ethyl]amino]ethylamino]ethyl]ethanethioamide?
The IUPAC name of N-[2-[2-[2-[[4-(aminomethyl)phenyl]carbamothioylamino]ethyl-[2-[[4-(2-methylpropyl)phenyl]carbamothioylamino]ethyl]amino]ethylamino]ethyl]ethanethioamide (CID 171827348) is N-[2-[2-[2-[[4-(aminomethyl)phenyl]carbamothioylamino]ethyl-[2-[[4-(2-methylpropyl)phenyl]carbamothioylamino]ethyl]amino]ethylamino]ethyl]ethanethioamide.
What is the SMILES notation for N-[2-[2-[2-[[4-(aminomethyl)phenyl]carbamothioylamino]ethyl-[2-[[4-(2-methylpropyl)phenyl]carbamothioylamino]ethyl]amino]ethylamino]ethyl]ethanethioamide?
The canonical SMILES for N-[2-[2-[2-[[4-(aminomethyl)phenyl]carbamothioylamino]ethyl-[2-[[4-(2-methylpropyl)phenyl]carbamothioylamino]ethyl]amino]ethylamino]ethyl]ethanethioamide is CC(=S)NCCNCCN(CCNC(=S)Nc1ccc(CN)cc1)CCNC(=S)Nc1ccc(CC(C)C)cc1.
What is the InChIKey of N-[2-[2-[2-[[4-(aminomethyl)phenyl]carbamothioylamino]ethyl-[2-[[4-(2-methylpropyl)phenyl]carbamothioylamino]ethyl]amino]ethylamino]ethyl]ethanethioamide?
The InChIKey is PWROPAJXPVWXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46N8S3/c1-22(2)20-24-4-8-26(9-5-24)35-28(39)33-15-18-37(17-14-31-12-13-32-23(3)38)19-16-34-29(40)36-27-10-6-25(21-30)7-11-27/h4-11,22,31H,12-21,30H2,1-3H3,(H,32,38)(H2,33,35,39)(H2,34,36,40).
What are the key properties of N-[2-[2-[2-[[4-(aminomethyl)phenyl]carbamothioylamino]ethyl-[2-[[4-(2-methylpropyl)phenyl]carbamothioylamino]ethyl]amino]ethylamino]ethyl]ethanethioamide?
N-[2-[2-[2-[[4-(aminomethyl)phenyl]carbamothioylamino]ethyl-[2-[[4-(2-methylpropyl)phenyl]carbamothioylamino]ethyl]amino]ethylamino]ethyl]ethanethioamide has a molecular weight of 602.94 g/mol, XLogP of 3.45, 17 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-[[4-(aminomethyl)phenyl]carbamothioylamino]ethyl-[2-[[4-(2-methylpropyl)phenyl]carbamothioylamino]ethyl]amino]ethylamino]ethyl]ethanethioamide is sourced from PubChem (CID 171827348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).