1-(2-amino-2-sulfanylideneethyl)-3-(3-chloro-4-methylphenyl)urea

C10H12ClN3OS — CID 61127307

IUPAC1-(2-amino-2-sulfanylideneethyl)-3-(3-chloro-4-methylphenyl)urea
SMILESCc1ccc(NC(=O)NCC(N)=S)cc1Cl
InChIInChI=1S/C10H12ClN3OS/c1-6-2-3-7(4-8(6)11)14-10(15)13-5-9(12)16/h2-4H,5H2,1H3,(H2,12,16)(H2,13,14,15)
InChIKeyUTTNYSDHVPWISQ-UHFFFAOYSA-N
MW257.75 g/mol
LogP2.06
Rot. Bonds3

About 1-(2-amino-2-sulfanylideneethyl)-3-(3-chloro-4-methylphenyl)urea

1-(2-amino-2-sulfanylideneethyl)-3-(3-chloro-4-methylphenyl)urea (PubChem CID 61127307) has the molecular formula C10H12ClN3OS and a molecular weight of 257.75 g/mol. Its IUPAC name is 1-(2-amino-2-sulfanylideneethyl)-3-(3-chloro-4-methylphenyl)urea.

Molecular Properties

Compound Name1-(2-amino-2-sulfanylideneethyl)-3-(3-chloro-4-methylphenyl)urea
PubChem CID61127307
Molecular FormulaC10H12ClN3OS
Molecular Weight257.75 g/mol
Exact Mass257.04
IUPAC Name1-(2-amino-2-sulfanylideneethyl)-3-(3-chloro-4-methylphenyl)urea
SMILESCc1ccc(NC(=O)NCC(N)=S)cc1Cl
InChIInChI=1S/C10H12ClN3OS/c1-6-2-3-7(4-8(6)11)14-10(15)13-5-9(12)16/h2-4H,5H2,1H3,(H2,12,16)(H2,13,14,15)
InChIKeyUTTNYSDHVPWISQ-UHFFFAOYSA-N
XLogP2.06
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 ≤ 52.06
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-(2-amino-2-sulfanylideneethyl)-3-(3,4-dichlorophenyl)urea
CID 61127485
1-(2-aminopropyl)-3-(3-chloro-4-methylphenyl)urea
CID 63733150
1-(3-chloro-4-methylphenyl)-3-(3-oxobutyl)urea
CID 108894961
1-(3-amino-2,2-difluoropropyl)-3-(3-chloro-4-methylphenyl)urea
CID 114383867
methyl 3-[(3-chloro-4-methylphenyl)carbamoylamino]-2-hydroxypropanoate
CID 103878988
1-[2-[bis[2-[(3-chloro-4-methylphenyl)carbamoylamino]ethyl]amino]ethyl]-3-(3-chloro-4,5-dimethylphenyl)urea
CID 139204881
1-(3-chloro-4-methylphenyl)-3-(methylamino)urea
CID 126971586
1-(3-chloro-4-hydroxyphenyl)-3-(3-chloro-4-methylphenyl)urea
CID 64787332
7-[(3-chloro-4-methylphenyl)carbamoylamino]heptanoic acid
CID 43515072
1-(3-chloro-4-methylphenyl)-3-[(4-hydroxyoxan-4-yl)methyl]urea
CID 78929604
1-(1-aminopropan-2-yl)-3-(3-chloro-4-methylphenyl)urea
CID 63731547
methyl 2-[(3-chloro-4-methylphenyl)carbamoylamino]propanoate
CID 3416421

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-2-sulfanylideneethyl)-3-(3-chloro-4-methylphenyl)urea?
The IUPAC name of 1-(2-amino-2-sulfanylideneethyl)-3-(3-chloro-4-methylphenyl)urea (CID 61127307) is 1-(2-amino-2-sulfanylideneethyl)-3-(3-chloro-4-methylphenyl)urea.
What is the SMILES notation for 1-(2-amino-2-sulfanylideneethyl)-3-(3-chloro-4-methylphenyl)urea?
The canonical SMILES for 1-(2-amino-2-sulfanylideneethyl)-3-(3-chloro-4-methylphenyl)urea is Cc1ccc(NC(=O)NCC(N)=S)cc1Cl.
What is the InChIKey of 1-(2-amino-2-sulfanylideneethyl)-3-(3-chloro-4-methylphenyl)urea?
The InChIKey is UTTNYSDHVPWISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3OS/c1-6-2-3-7(4-8(6)11)14-10(15)13-5-9(12)16/h2-4H,5H2,1H3,(H2,12,16)(H2,13,14,15).
What are the key properties of 1-(2-amino-2-sulfanylideneethyl)-3-(3-chloro-4-methylphenyl)urea?
1-(2-amino-2-sulfanylideneethyl)-3-(3-chloro-4-methylphenyl)urea has a molecular weight of 257.75 g/mol, XLogP of 2.06, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-2-sulfanylideneethyl)-3-(3-chloro-4-methylphenyl)urea is sourced from PubChem (CID 61127307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).