1-(1-amino-1-sulfanylidenepropan-2-yl)-3-(3-chlorophenyl)urea

C10H12ClN3OS — CID 61122602

IUPAC1-(1-amino-1-sulfanylidenepropan-2-yl)-3-(3-chlorophenyl)urea
SMILESCC(NC(=O)Nc1cccc(Cl)c1)C(N)=S
InChIInChI=1S/C10H12ClN3OS/c1-6(9(12)16)13-10(15)14-8-4-2-3-7(11)5-8/h2-6H,1H3,(H2,12,16)(H2,13,14,15)
InChIKeyWLLMBRYSCQBEFS-UHFFFAOYSA-N
MW257.75 g/mol
LogP2.14
Rot. Bonds3

About 1-(1-amino-1-sulfanylidenepropan-2-yl)-3-(3-chlorophenyl)urea

1-(1-amino-1-sulfanylidenepropan-2-yl)-3-(3-chlorophenyl)urea (PubChem CID 61122602) has the molecular formula C10H12ClN3OS and a molecular weight of 257.75 g/mol. Its IUPAC name is 1-(1-amino-1-sulfanylidenepropan-2-yl)-3-(3-chlorophenyl)urea.

Molecular Properties

Compound Name1-(1-amino-1-sulfanylidenepropan-2-yl)-3-(3-chlorophenyl)urea
PubChem CID61122602
Molecular FormulaC10H12ClN3OS
Molecular Weight257.75 g/mol
Exact Mass257.04
IUPAC Name1-(1-amino-1-sulfanylidenepropan-2-yl)-3-(3-chlorophenyl)urea
SMILESCC(NC(=O)Nc1cccc(Cl)c1)C(N)=S
InChIInChI=1S/C10H12ClN3OS/c1-6(9(12)16)13-10(15)14-8-4-2-3-7(11)5-8/h2-6H,1H3,(H2,12,16)(H2,13,14,15)
InChIKeyWLLMBRYSCQBEFS-UHFFFAOYSA-N
XLogP2.14
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
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-(1-amino-1-sulfanylidenepropan-2-yl)-3-(3,4-dichlorophenyl)urea
CID 61122804
1-(3-chlorophenyl)-3-(3-oxopentan-2-yl)urea
CID 64993875
1-[(2R)-butan-2-yl]-3-(3-chlorophenyl)urea
CID 1376673
1-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-3-(3-chlorophenyl)urea
CID 61124429
1-(3-chlorophenyl)-3-(1-methoxypropan-2-yl)urea
CID 24528797
diethyl 2-[(3-chlorophenyl)carbamoylamino]propanedioate
CID 110495007
(3-chlorophenyl)thiourea
CID 2734794
N-(1-amino-1-sulfanylidenepropan-2-yl)-2-(3-chlorophenoxy)propanamide
CID 62227029
1-(3-chlorophenyl)-3-[(1R)-1-(4-fluorophenyl)ethyl]urea
CID 27868351
(2S)-2-[(3-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 61143282
1-[1-(3-bromophenyl)ethyl]-3-(3-chlorophenyl)urea
CID 60736658
1-(3-chlorophenyl)-3-[1-(5-chlorothiophen-2-yl)ethyl]urea
CID 17181664

Frequently Asked Questions

What is the IUPAC name of 1-(1-amino-1-sulfanylidenepropan-2-yl)-3-(3-chlorophenyl)urea?
The IUPAC name of 1-(1-amino-1-sulfanylidenepropan-2-yl)-3-(3-chlorophenyl)urea (CID 61122602) is 1-(1-amino-1-sulfanylidenepropan-2-yl)-3-(3-chlorophenyl)urea.
What is the SMILES notation for 1-(1-amino-1-sulfanylidenepropan-2-yl)-3-(3-chlorophenyl)urea?
The canonical SMILES for 1-(1-amino-1-sulfanylidenepropan-2-yl)-3-(3-chlorophenyl)urea is CC(NC(=O)Nc1cccc(Cl)c1)C(N)=S.
What is the InChIKey of 1-(1-amino-1-sulfanylidenepropan-2-yl)-3-(3-chlorophenyl)urea?
The InChIKey is WLLMBRYSCQBEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3OS/c1-6(9(12)16)13-10(15)14-8-4-2-3-7(11)5-8/h2-6H,1H3,(H2,12,16)(H2,13,14,15).
What are the key properties of 1-(1-amino-1-sulfanylidenepropan-2-yl)-3-(3-chlorophenyl)urea?
1-(1-amino-1-sulfanylidenepropan-2-yl)-3-(3-chlorophenyl)urea has a molecular weight of 257.75 g/mol, XLogP of 2.14, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-amino-1-sulfanylidenepropan-2-yl)-3-(3-chlorophenyl)urea is sourced from PubChem (CID 61122602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).