1-(3-amino-3-sulfanylidenepropyl)-3-(4-chlorophenyl)urea

C10H12ClN3OS — CID 62667276

IUPAC1-(3-amino-3-sulfanylidenepropyl)-3-(4-chlorophenyl)urea
SMILESNC(=S)CCNC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C10H12ClN3OS/c11-7-1-3-8(4-2-7)14-10(15)13-6-5-9(12)16/h1-4H,5-6H2,(H2,12,16)(H2,13,14,15)
InChIKeyYKPDNZYCNQSTEC-UHFFFAOYSA-N
MW257.75 g/mol
LogP2.14
Rot. Bonds4

About 1-(3-amino-3-sulfanylidenepropyl)-3-(4-chlorophenyl)urea

1-(3-amino-3-sulfanylidenepropyl)-3-(4-chlorophenyl)urea (PubChem CID 62667276) has the molecular formula C10H12ClN3OS and a molecular weight of 257.75 g/mol. Its IUPAC name is 1-(3-amino-3-sulfanylidenepropyl)-3-(4-chlorophenyl)urea.

Molecular Properties

Compound Name1-(3-amino-3-sulfanylidenepropyl)-3-(4-chlorophenyl)urea
PubChem CID62667276
Molecular FormulaC10H12ClN3OS
Molecular Weight257.75 g/mol
Exact Mass257.04
IUPAC Name1-(3-amino-3-sulfanylidenepropyl)-3-(4-chlorophenyl)urea
SMILESNC(=S)CCNC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C10H12ClN3OS/c11-7-1-3-8(4-2-7)14-10(15)13-6-5-9(12)16/h1-4H,5-6H2,(H2,12,16)(H2,13,14,15)
InChIKeyYKPDNZYCNQSTEC-UHFFFAOYSA-N
XLogP2.14
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.75
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-3-[2-(4-chlorophenyl)ethyl]urea
CID 2805176
1-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-(4-chlorophenyl)urea
CID 55102669
1-(4-amino-4-sulfanylidenebutyl)-3-(3-chlorophenyl)urea
CID 62668290
N-(3-amino-3-sulfanylidenepropyl)-2-(4-chlorophenyl)acetamide
CID 62667824
1-(4-chlorophenyl)-3-[3-(4-methylphenyl)-3-oxopropyl]urea
CID 108874536
1-(4-chlorophenyl)-3-undecylurea
CID 3711116
3-[(3,5-dichlorophenyl)carbamoylamino]propanamide
CID 56814254
1-(4-chlorophenyl)-3-(2-pyrrol-1-ylethyl)urea
CID 110747680
1-(4-chlorophenyl)-3-(2-oxopropyl)urea
CID 64994340
4-[(4-chlorophenyl)carbamoylamino]benzamide
CID 730344
1-(4-chlorophenyl)-3-(2,2,2-trifluoroethyl)urea
CID 94863126
1-(4-chlorophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea
CID 1130083

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-3-sulfanylidenepropyl)-3-(4-chlorophenyl)urea?
The IUPAC name of 1-(3-amino-3-sulfanylidenepropyl)-3-(4-chlorophenyl)urea (CID 62667276) is 1-(3-amino-3-sulfanylidenepropyl)-3-(4-chlorophenyl)urea.
What is the SMILES notation for 1-(3-amino-3-sulfanylidenepropyl)-3-(4-chlorophenyl)urea?
The canonical SMILES for 1-(3-amino-3-sulfanylidenepropyl)-3-(4-chlorophenyl)urea is NC(=S)CCNC(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-(3-amino-3-sulfanylidenepropyl)-3-(4-chlorophenyl)urea?
The InChIKey is YKPDNZYCNQSTEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3OS/c11-7-1-3-8(4-2-7)14-10(15)13-6-5-9(12)16/h1-4H,5-6H2,(H2,12,16)(H2,13,14,15).
What are the key properties of 1-(3-amino-3-sulfanylidenepropyl)-3-(4-chlorophenyl)urea?
1-(3-amino-3-sulfanylidenepropyl)-3-(4-chlorophenyl)urea has a molecular weight of 257.75 g/mol, XLogP of 2.14, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-3-sulfanylidenepropyl)-3-(4-chlorophenyl)urea is sourced from PubChem (CID 62667276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).