1-benzyl-3-[3-[4-[3-(benzylcarbamothioylamino)propylamino]butylamino]propyl]thiourea

C26H40N6S2 — CID 46867796

IUPAC1-benzyl-3-[3-[4-[3-(benzylcarbamothioylamino)propylamino]butylamino]propyl]thiourea
SMILESS=C(NCCCNCCCCNCCCNC(=S)NCc1ccccc1)NCc1ccccc1
InChIInChI=1S/C26H40N6S2/c33-25(31-21-23-11-3-1-4-12-23)29-19-9-17-27-15-7-8-16-28-18-10-20-30-26(34)32-22-24-13-5-2-6-14-24/h1-6,11-14,27-28H,7-10,15-22H2,(H2,29,31,33)(H2,30,32,34)
InChIKeyVTBCWJMIRWKRQW-UHFFFAOYSA-N
MW500.78 g/mol
LogP3.05
Rot. Bonds17

About 1-benzyl-3-[3-[4-[3-(benzylcarbamothioylamino)propylamino]butylamino]propyl]thiourea

1-benzyl-3-[3-[4-[3-(benzylcarbamothioylamino)propylamino]butylamino]propyl]thiourea (PubChem CID 46867796) has the molecular formula C26H40N6S2 and a molecular weight of 500.78 g/mol. Its IUPAC name is 1-benzyl-3-[3-[4-[3-(benzylcarbamothioylamino)propylamino]butylamino]propyl]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[3-[4-[3-(benzylcarbamothioylamino)propylamino]butylamino]propyl]thiourea
PubChem CID46867796
Molecular FormulaC26H40N6S2
Molecular Weight500.78 g/mol
Exact Mass500.28
IUPAC Name1-benzyl-3-[3-[4-[3-(benzylcarbamothioylamino)propylamino]butylamino]propyl]thiourea
SMILESS=C(NCCCNCCCCNCCCNC(=S)NCc1ccccc1)NCc1ccccc1
InChIInChI=1S/C26H40N6S2/c33-25(31-21-23-11-3-1-4-12-23)29-19-9-17-27-15-7-8-16-28-18-10-20-30-26(34)32-22-24-13-5-2-6-14-24/h1-6,11-14,27-28H,7-10,15-22H2,(H2,29,31,33)(H2,30,32,34)
InChIKeyVTBCWJMIRWKRQW-UHFFFAOYSA-N
XLogP3.05
TPSA72.18 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.78
LogP ≤ 53.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N'-Dibenzylthiourea
CID 838375
Dibenzylrubeanic acid
CID 678653
N-(Phenylmethyl)thiourea
CID 737375
3-Benzyl-1,1-dimethyl-2-thiourea
CID 855080
5-Benzyl-1,3,5-triazinane-2-thione
CID 674806
1,1-Dibenzyl-3-prop-2-en-1-ylthiourea
CID 1552103
N,N'-Bis(benzyl)-1,3-diaminopropane
CID 151498
N-isopropyl-N'-tritylthiourea
CID 2828021
5-Benzyl-1-propyl-1,3,5-triazinane-2-thione
CID 751582
1-Benzyl-3-cyclohexyl-1-propan-2-ylthiourea
CID 714760
1-Benzyl-5-phenethyl-1,3,5-triazinane-2-thione
CID 751710
5-Benzyl-1-cyclohexyl-1,3,5-triazinane-2-thione
CID 3546588

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[3-[4-[3-(benzylcarbamothioylamino)propylamino]butylamino]propyl]thiourea?
The IUPAC name of 1-benzyl-3-[3-[4-[3-(benzylcarbamothioylamino)propylamino]butylamino]propyl]thiourea (CID 46867796) is 1-benzyl-3-[3-[4-[3-(benzylcarbamothioylamino)propylamino]butylamino]propyl]thiourea.
What is the SMILES notation for 1-benzyl-3-[3-[4-[3-(benzylcarbamothioylamino)propylamino]butylamino]propyl]thiourea?
The canonical SMILES for 1-benzyl-3-[3-[4-[3-(benzylcarbamothioylamino)propylamino]butylamino]propyl]thiourea is S=C(NCCCNCCCCNCCCNC(=S)NCc1ccccc1)NCc1ccccc1.
What is the InChIKey of 1-benzyl-3-[3-[4-[3-(benzylcarbamothioylamino)propylamino]butylamino]propyl]thiourea?
The InChIKey is VTBCWJMIRWKRQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N6S2/c33-25(31-21-23-11-3-1-4-12-23)29-19-9-17-27-15-7-8-16-28-18-10-20-30-26(34)32-22-24-13-5-2-6-14-24/h1-6,11-14,27-28H,7-10,15-22H2,(H2,29,31,33)(H2,30,32,34).
What are the key properties of 1-benzyl-3-[3-[4-[3-(benzylcarbamothioylamino)propylamino]butylamino]propyl]thiourea?
1-benzyl-3-[3-[4-[3-(benzylcarbamothioylamino)propylamino]butylamino]propyl]thiourea has a molecular weight of 500.78 g/mol, XLogP of 3.05, 17 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[3-[4-[3-(benzylcarbamothioylamino)propylamino]butylamino]propyl]thiourea is sourced from PubChem (CID 46867796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).