1-(3-amino-3-sulfanylidenepropyl)-3-(3-chlorophenyl)-1-propan-2-ylurea

C13H18ClN3OS — CID 54998142

IUPAC1-(3-amino-3-sulfanylidenepropyl)-3-(3-chlorophenyl)-1-propan-2-ylurea
SMILESCC(C)N(CCC(N)=S)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C13H18ClN3OS/c1-9(2)17(7-6-12(15)19)13(18)16-11-5-3-4-10(14)8-11/h3-5,8-9H,6-7H2,1-2H3,(H2,15,19)(H,16,18)
InChIKeyCWVSXQYOITZADV-UHFFFAOYSA-N
MW299.83 g/mol
LogP3.26
Rot. Bonds5

About 1-(3-amino-3-sulfanylidenepropyl)-3-(3-chlorophenyl)-1-propan-2-ylurea

1-(3-amino-3-sulfanylidenepropyl)-3-(3-chlorophenyl)-1-propan-2-ylurea (PubChem CID 54998142) has the molecular formula C13H18ClN3OS and a molecular weight of 299.83 g/mol. Its IUPAC name is 1-(3-amino-3-sulfanylidenepropyl)-3-(3-chlorophenyl)-1-propan-2-ylurea.

Molecular Properties

Compound Name1-(3-amino-3-sulfanylidenepropyl)-3-(3-chlorophenyl)-1-propan-2-ylurea
PubChem CID54998142
Molecular FormulaC13H18ClN3OS
Molecular Weight299.83 g/mol
Exact Mass299.09
IUPAC Name1-(3-amino-3-sulfanylidenepropyl)-3-(3-chlorophenyl)-1-propan-2-ylurea
SMILESCC(C)N(CCC(N)=S)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C13H18ClN3OS/c1-9(2)17(7-6-12(15)19)13(18)16-11-5-3-4-10(14)8-11/h3-5,8-9H,6-7H2,1-2H3,(H2,15,19)(H,16,18)
InChIKeyCWVSXQYOITZADV-UHFFFAOYSA-N
XLogP3.26
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.83
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chlorophenyl)-1-propan-2-yl-1-(pyridin-3-ylmethyl)urea
CID 47065731
1,1-bis[(2S)-butan-2-yl]-3-(3-chlorophenyl)urea
CID 40636276
1-(3-amino-3-hydroxyiminopropyl)-3-(4-chlorophenyl)-1-propan-2-ylurea
CID 76911457
1-(4-amino-4-sulfanylidenebutyl)-3-(3-chlorophenyl)urea
CID 62668290
3-[(3-cyanophenyl)carbamoyl-propan-2-ylamino]propanoic acid
CID 60829094
3-[acetyl(butan-2-yl)amino]-N-(3-chlorophenyl)propanamide
CID 113116225
1-[(1-benzylpyrrol-2-yl)methyl]-3-(3-chlorophenyl)-1-propan-2-ylurea
CID 42762830
1-(1-amino-1-sulfanylidenepropan-2-yl)-3-(3-chlorophenyl)urea
CID 61122602
1-(3-aminopropyl)-3-(3-methylphenyl)-1-propan-2-ylurea
CID 43137073
3-[3-[[propan-2-yl(propyl)carbamoyl]amino]phenyl]propanoic acid
CID 115340617
1-(3-amino-3-hydroxyiminopropyl)-3-(3-chloro-4-methylphenyl)-1-propan-2-ylurea
CID 76911557
methyl 2-[[3-(3-chloroanilino)-3-oxopropyl]-propan-2-ylamino]acetate
CID 62027581

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-3-sulfanylidenepropyl)-3-(3-chlorophenyl)-1-propan-2-ylurea?
The IUPAC name of 1-(3-amino-3-sulfanylidenepropyl)-3-(3-chlorophenyl)-1-propan-2-ylurea (CID 54998142) is 1-(3-amino-3-sulfanylidenepropyl)-3-(3-chlorophenyl)-1-propan-2-ylurea.
What is the SMILES notation for 1-(3-amino-3-sulfanylidenepropyl)-3-(3-chlorophenyl)-1-propan-2-ylurea?
The canonical SMILES for 1-(3-amino-3-sulfanylidenepropyl)-3-(3-chlorophenyl)-1-propan-2-ylurea is CC(C)N(CCC(N)=S)C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of 1-(3-amino-3-sulfanylidenepropyl)-3-(3-chlorophenyl)-1-propan-2-ylurea?
The InChIKey is CWVSXQYOITZADV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3OS/c1-9(2)17(7-6-12(15)19)13(18)16-11-5-3-4-10(14)8-11/h3-5,8-9H,6-7H2,1-2H3,(H2,15,19)(H,16,18).
What are the key properties of 1-(3-amino-3-sulfanylidenepropyl)-3-(3-chlorophenyl)-1-propan-2-ylurea?
1-(3-amino-3-sulfanylidenepropyl)-3-(3-chlorophenyl)-1-propan-2-ylurea has a molecular weight of 299.83 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-3-sulfanylidenepropyl)-3-(3-chlorophenyl)-1-propan-2-ylurea is sourced from PubChem (CID 54998142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).