1-(1-amino-1-sulfanylidenepropan-2-yl)-3-(3,4-dichlorophenyl)urea

C10H11Cl2N3OS — CID 61122804

IUPAC1-(1-amino-1-sulfanylidenepropan-2-yl)-3-(3,4-dichlorophenyl)urea
SMILESCC(NC(=O)Nc1ccc(Cl)c(Cl)c1)C(N)=S
InChIInChI=1S/C10H11Cl2N3OS/c1-5(9(13)17)14-10(16)15-6-2-3-7(11)8(12)4-6/h2-5H,1H3,(H2,13,17)(H2,14,15,16)
InChIKeyKNDDUZBXBSTELA-UHFFFAOYSA-N
MW292.19 g/mol
LogP2.79
Rot. Bonds3

About 1-(1-amino-1-sulfanylidenepropan-2-yl)-3-(3,4-dichlorophenyl)urea

1-(1-amino-1-sulfanylidenepropan-2-yl)-3-(3,4-dichlorophenyl)urea (PubChem CID 61122804) has the molecular formula C10H11Cl2N3OS and a molecular weight of 292.19 g/mol. Its IUPAC name is 1-(1-amino-1-sulfanylidenepropan-2-yl)-3-(3,4-dichlorophenyl)urea.

Molecular Properties

Compound Name1-(1-amino-1-sulfanylidenepropan-2-yl)-3-(3,4-dichlorophenyl)urea
PubChem CID61122804
Molecular FormulaC10H11Cl2N3OS
Molecular Weight292.19 g/mol
Exact Mass291.00
IUPAC Name1-(1-amino-1-sulfanylidenepropan-2-yl)-3-(3,4-dichlorophenyl)urea
SMILESCC(NC(=O)Nc1ccc(Cl)c(Cl)c1)C(N)=S
InChIInChI=1S/C10H11Cl2N3OS/c1-5(9(13)17)14-10(16)15-6-2-3-7(11)8(12)4-6/h2-5H,1H3,(H2,13,17)(H2,14,15,16)
InChIKeyKNDDUZBXBSTELA-UHFFFAOYSA-N
XLogP2.79
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.19
LogP ≤ 52.79
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

(2S)-2-[(3,4-dichlorophenyl)carbamoylamino]propanoic acid
CID 945760
1-(1-amino-1-sulfanylidenepropan-2-yl)-3-(3-chlorophenyl)urea
CID 61122602
1-carbamothioyl-3-(3,4-dichlorophenyl)urea
CID 134095672
1-[carbamothioyl(propan-2-yl)amino]-3-(3,4-dichlorophenyl)urea
CID 110190467
1-(3,4-dichlorophenyl)-3-(1-hydroxypropan-2-yl)urea
CID 43417317
methyl 2-[(3-chloro-4-methylphenyl)carbamoylamino]propanoate
CID 3416421
1-(3,4-dichlorophenyl)-3-[(2S)-pentan-2-yl]urea
CID 41098235
1-(1-amino-1-sulfanylidenepropan-2-yl)-3-(2-chlorophenyl)urea
CID 61124006
N-(1-amino-1-sulfanylidenepropan-2-yl)-2-(3,4-dichlorophenyl)acetamide
CID 63044929
1-(2-amino-2-sulfanylideneethyl)-3-(3,4-dichlorophenyl)urea
CID 61127485
(2S)-2-amino-N-(3,4-dichlorophenyl)propanamide
CID 22690595
1-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-(3,4-dichlorophenyl)-1-methylurea
CID 54991673

Frequently Asked Questions

What is the IUPAC name of 1-(1-amino-1-sulfanylidenepropan-2-yl)-3-(3,4-dichlorophenyl)urea?
The IUPAC name of 1-(1-amino-1-sulfanylidenepropan-2-yl)-3-(3,4-dichlorophenyl)urea (CID 61122804) is 1-(1-amino-1-sulfanylidenepropan-2-yl)-3-(3,4-dichlorophenyl)urea.
What is the SMILES notation for 1-(1-amino-1-sulfanylidenepropan-2-yl)-3-(3,4-dichlorophenyl)urea?
The canonical SMILES for 1-(1-amino-1-sulfanylidenepropan-2-yl)-3-(3,4-dichlorophenyl)urea is CC(NC(=O)Nc1ccc(Cl)c(Cl)c1)C(N)=S.
What is the InChIKey of 1-(1-amino-1-sulfanylidenepropan-2-yl)-3-(3,4-dichlorophenyl)urea?
The InChIKey is KNDDUZBXBSTELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Cl2N3OS/c1-5(9(13)17)14-10(16)15-6-2-3-7(11)8(12)4-6/h2-5H,1H3,(H2,13,17)(H2,14,15,16).
What are the key properties of 1-(1-amino-1-sulfanylidenepropan-2-yl)-3-(3,4-dichlorophenyl)urea?
1-(1-amino-1-sulfanylidenepropan-2-yl)-3-(3,4-dichlorophenyl)urea has a molecular weight of 292.19 g/mol, XLogP of 2.79, 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-(3,4-dichlorophenyl)urea is sourced from PubChem (CID 61122804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).