1-[[3-(aminomethyl)phenyl]methyl]-3-[[4-[[[3-(aminomethyl)phenyl]methylcarbamothioylamino]methyl]phenyl]methyl]thiourea

C26H32N6S2 — CID 10743755

IUPAC1-[[3-(aminomethyl)phenyl]methyl]-3-[[4-[[[3-(aminomethyl)phenyl]methylcarbamothioylamino]methyl]phenyl]methyl]thiourea
SMILESNCc1cccc(CNC(=S)NCc2ccc(CNC(=S)NCc3cccc(CN)c3)cc2)c1
InChIInChI=1S/C26H32N6S2/c27-13-21-3-1-5-23(11-21)17-31-25(33)29-15-19-7-9-20(10-8-19)16-30-26(34)32-18-24-6-2-4-22(12-24)14-28/h1-12H,13-18,27-28H2,(H2,29,31,33)(H2,30,32,34)
InChIKeyFEZIYWQQOUXIID-UHFFFAOYSA-N
MW492.72 g/mol
LogP2.93
Rot. Bonds10

About 1-[[3-(aminomethyl)phenyl]methyl]-3-[[4-[[[3-(aminomethyl)phenyl]methylcarbamothioylamino]methyl]phenyl]methyl]thiourea

1-[[3-(aminomethyl)phenyl]methyl]-3-[[4-[[[3-(aminomethyl)phenyl]methylcarbamothioylamino]methyl]phenyl]methyl]thiourea (PubChem CID 10743755) has the molecular formula C26H32N6S2 and a molecular weight of 492.72 g/mol. Its IUPAC name is 1-[[3-(aminomethyl)phenyl]methyl]-3-[[4-[[[3-(aminomethyl)phenyl]methylcarbamothioylamino]methyl]phenyl]methyl]thiourea.

Molecular Properties

Compound Name1-[[3-(aminomethyl)phenyl]methyl]-3-[[4-[[[3-(aminomethyl)phenyl]methylcarbamothioylamino]methyl]phenyl]methyl]thiourea
PubChem CID10743755
Molecular FormulaC26H32N6S2
Molecular Weight492.72 g/mol
Exact Mass492.21
IUPAC Name1-[[3-(aminomethyl)phenyl]methyl]-3-[[4-[[[3-(aminomethyl)phenyl]methylcarbamothioylamino]methyl]phenyl]methyl]thiourea
SMILESNCc1cccc(CNC(=S)NCc2ccc(CNC(=S)NCc3cccc(CN)c3)cc2)c1
InChIInChI=1S/C26H32N6S2/c27-13-21-3-1-5-23(11-21)17-31-25(33)29-15-19-7-9-20(10-8-19)16-30-26(34)32-18-24-6-2-4-22(12-24)14-28/h1-12H,13-18,27-28H2,(H2,29,31,33)(H2,30,32,34)
InChIKeyFEZIYWQQOUXIID-UHFFFAOYSA-N
XLogP2.93
TPSA100.16 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.72
LogP ≤ 52.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[[3-(aminomethyl)phenyl]methyl]-3-[(4-bromophenyl)methyl]urea
CID 108899439
N'-[[3-(aminomethyl)phenyl]methyl]-N-[(4-methylphenyl)methyl]oxamide
CID 108518093
N-[[3-(aminomethyl)phenyl]methyl]prop-1-en-2-amine
CID 20647301
[3-[(carbamothioylamino)methyl]phenyl]methylthiourea;dihydrobromide
CID 87439474
3-amino-N-[[3-(aminomethyl)phenyl]methyl]propanamide;dihydrochloride
CID 138011978
[3-[[(4-chlorophenyl)methylamino]methyl]phenyl]methanamine
CID 115212992
[3-(aminomethyl)phenyl]methanamine;azane
CID 175725248
1-benzyl-3-[(4-methylphenyl)methyl]thiourea
CID 2441501
N-[[3-(aminomethyl)phenyl]methyl]propanamide;vanadium;hydrate
CID 25061500
[3-(aminomethyl)phenyl]methanamine;boric acid
CID 175765748
1-[2-(4-methoxyphenyl)ethyl]-3-[[3-[[2-(4-methoxyphenyl)ethylcarbamothioylamino]methyl]phenyl]methyl]thiourea
CID 16553986
1-[[3-(aminomethyl)phenyl]methyl]-3-tert-butylurea
CID 43589459

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(aminomethyl)phenyl]methyl]-3-[[4-[[[3-(aminomethyl)phenyl]methylcarbamothioylamino]methyl]phenyl]methyl]thiourea?
The IUPAC name of 1-[[3-(aminomethyl)phenyl]methyl]-3-[[4-[[[3-(aminomethyl)phenyl]methylcarbamothioylamino]methyl]phenyl]methyl]thiourea (CID 10743755) is 1-[[3-(aminomethyl)phenyl]methyl]-3-[[4-[[[3-(aminomethyl)phenyl]methylcarbamothioylamino]methyl]phenyl]methyl]thiourea.
What is the SMILES notation for 1-[[3-(aminomethyl)phenyl]methyl]-3-[[4-[[[3-(aminomethyl)phenyl]methylcarbamothioylamino]methyl]phenyl]methyl]thiourea?
The canonical SMILES for 1-[[3-(aminomethyl)phenyl]methyl]-3-[[4-[[[3-(aminomethyl)phenyl]methylcarbamothioylamino]methyl]phenyl]methyl]thiourea is NCc1cccc(CNC(=S)NCc2ccc(CNC(=S)NCc3cccc(CN)c3)cc2)c1.
What is the InChIKey of 1-[[3-(aminomethyl)phenyl]methyl]-3-[[4-[[[3-(aminomethyl)phenyl]methylcarbamothioylamino]methyl]phenyl]methyl]thiourea?
The InChIKey is FEZIYWQQOUXIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6S2/c27-13-21-3-1-5-23(11-21)17-31-25(33)29-15-19-7-9-20(10-8-19)16-30-26(34)32-18-24-6-2-4-22(12-24)14-28/h1-12H,13-18,27-28H2,(H2,29,31,33)(H2,30,32,34).
What are the key properties of 1-[[3-(aminomethyl)phenyl]methyl]-3-[[4-[[[3-(aminomethyl)phenyl]methylcarbamothioylamino]methyl]phenyl]methyl]thiourea?
1-[[3-(aminomethyl)phenyl]methyl]-3-[[4-[[[3-(aminomethyl)phenyl]methylcarbamothioylamino]methyl]phenyl]methyl]thiourea has a molecular weight of 492.72 g/mol, XLogP of 2.93, 10 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(aminomethyl)phenyl]methyl]-3-[[4-[[[3-(aminomethyl)phenyl]methylcarbamothioylamino]methyl]phenyl]methyl]thiourea is sourced from PubChem (CID 10743755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).