1-benzyl-3-[4-(benzylcarbamothioylamino)butyl]thiourea

C20H26N4S2 — CID 3396131

IUPAC1-benzyl-3-[4-(benzylcarbamothioylamino)butyl]thiourea
SMILESS=C(NCCCCNC(=S)NCc1ccccc1)NCc1ccccc1
InChIInChI=1S/C20H26N4S2/c25-19(23-15-17-9-3-1-4-10-17)21-13-7-8-14-22-20(26)24-16-18-11-5-2-6-12-18/h1-6,9-12H,7-8,13-16H2,(H2,21,23,25)(H2,22,24,26)
InChIKeyOQKMMPURRSFJDU-UHFFFAOYSA-N
MW386.59 g/mol
LogP3.10
Rot. Bonds9

About 1-benzyl-3-[4-(benzylcarbamothioylamino)butyl]thiourea

1-benzyl-3-[4-(benzylcarbamothioylamino)butyl]thiourea (PubChem CID 3396131) has the molecular formula C20H26N4S2 and a molecular weight of 386.59 g/mol. Its IUPAC name is 1-benzyl-3-[4-(benzylcarbamothioylamino)butyl]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[4-(benzylcarbamothioylamino)butyl]thiourea
PubChem CID3396131
Molecular FormulaC20H26N4S2
Molecular Weight386.59 g/mol
Exact Mass386.16
IUPAC Name1-benzyl-3-[4-(benzylcarbamothioylamino)butyl]thiourea
SMILESS=C(NCCCCNC(=S)NCc1ccccc1)NCc1ccccc1
InChIInChI=1S/C20H26N4S2/c25-19(23-15-17-9-3-1-4-10-17)21-13-7-8-14-22-20(26)24-16-18-11-5-2-6-12-18/h1-6,9-12H,7-8,13-16H2,(H2,21,23,25)(H2,22,24,26)
InChIKeyOQKMMPURRSFJDU-UHFFFAOYSA-N
XLogP3.10
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.59
LogP ≤ 53.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[4-(benzylcarbamothioylamino)butyl]thiourea?
The IUPAC name of 1-benzyl-3-[4-(benzylcarbamothioylamino)butyl]thiourea (CID 3396131) is 1-benzyl-3-[4-(benzylcarbamothioylamino)butyl]thiourea.
What is the SMILES notation for 1-benzyl-3-[4-(benzylcarbamothioylamino)butyl]thiourea?
The canonical SMILES for 1-benzyl-3-[4-(benzylcarbamothioylamino)butyl]thiourea is S=C(NCCCCNC(=S)NCc1ccccc1)NCc1ccccc1.
What is the InChIKey of 1-benzyl-3-[4-(benzylcarbamothioylamino)butyl]thiourea?
The InChIKey is OQKMMPURRSFJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4S2/c25-19(23-15-17-9-3-1-4-10-17)21-13-7-8-14-22-20(26)24-16-18-11-5-2-6-12-18/h1-6,9-12H,7-8,13-16H2,(H2,21,23,25)(H2,22,24,26).
What are the key properties of 1-benzyl-3-[4-(benzylcarbamothioylamino)butyl]thiourea?
1-benzyl-3-[4-(benzylcarbamothioylamino)butyl]thiourea has a molecular weight of 386.59 g/mol, XLogP of 3.10, 9 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[4-(benzylcarbamothioylamino)butyl]thiourea is sourced from PubChem (CID 3396131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).