1-butyl-3-(3,4-dichlorophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]urea

C15H20Cl2N2O3S — CID 97098519

IUPAC1-butyl-3-(3,4-dichlorophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]urea
SMILESCCCCN(C(=O)Nc1ccc(Cl)c(Cl)c1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H20Cl2N2O3S/c1-2-3-7-19(12-6-8-23(21,22)10-12)15(20)18-11-4-5-13(16)14(17)9-11/h4-5,9,12H,2-3,6-8,10H2,1H3,(H,18,20)/t12-/m0/s1
InChIKeyVREMIBRVNLUNCL-LBPRGKRZSA-N
MW379.31 g/mol
LogP3.81
Rot. Bonds5

About 1-butyl-3-(3,4-dichlorophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]urea

1-butyl-3-(3,4-dichlorophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]urea (PubChem CID 97098519) has the molecular formula C15H20Cl2N2O3S and a molecular weight of 379.31 g/mol. Its IUPAC name is 1-butyl-3-(3,4-dichlorophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]urea.

Molecular Properties

Compound Name1-butyl-3-(3,4-dichlorophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]urea
PubChem CID97098519
Molecular FormulaC15H20Cl2N2O3S
Molecular Weight379.31 g/mol
Exact Mass378.06
IUPAC Name1-butyl-3-(3,4-dichlorophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]urea
SMILESCCCCN(C(=O)Nc1ccc(Cl)c(Cl)c1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H20Cl2N2O3S/c1-2-3-7-19(12-6-8-23(21,22)10-12)15(20)18-11-4-5-13(16)14(17)9-11/h4-5,9,12H,2-3,6-8,10H2,1H3,(H,18,20)/t12-/m0/s1
InChIKeyVREMIBRVNLUNCL-LBPRGKRZSA-N
XLogP3.81
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.31
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-butyl-3-(3,4-dichlorophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-butyl-3-(3,4-dichlorophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]urea
CID 97098518
1-butyl-3-(3,4-dimethylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]thiourea
CID 8682291
N-butyl-3-chloro-N-(1,1-dioxothiolan-3-yl)pyridine-4-carboxamide
CID 66481975
3-(4-chlorophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-(2-methoxyethyl)urea
CID 7222566
3-(3-chloro-4-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)-1-(3-methoxypropyl)thiourea
CID 21008687
1-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-pentylurea
CID 97064600
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(4-fluorophenyl)urea
CID 108866926
N-butyl-3-(cyclopropanecarbonylamino)-N-(1,1-dioxothiolan-3-yl)benzamide
CID 51321300
2-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-(3-chloro-4-methylphenyl)acetamide
CID 113165059
1-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-nitrophenyl)thiourea
CID 8682331
(E)-3-(3,4-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide
CID 51144965
N-(3-chloro-4-fluorophenyl)-N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)oxamide
CID 108527172

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(3,4-dichlorophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]urea?
The IUPAC name of 1-butyl-3-(3,4-dichlorophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]urea (CID 97098519) is 1-butyl-3-(3,4-dichlorophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]urea.
What is the SMILES notation for 1-butyl-3-(3,4-dichlorophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]urea?
The canonical SMILES for 1-butyl-3-(3,4-dichlorophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]urea is CCCCN(C(=O)Nc1ccc(Cl)c(Cl)c1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 1-butyl-3-(3,4-dichlorophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]urea?
The InChIKey is VREMIBRVNLUNCL-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H20Cl2N2O3S/c1-2-3-7-19(12-6-8-23(21,22)10-12)15(20)18-11-4-5-13(16)14(17)9-11/h4-5,9,12H,2-3,6-8,10H2,1H3,(H,18,20)/t12-/m0/s1.
What are the key properties of 1-butyl-3-(3,4-dichlorophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]urea?
1-butyl-3-(3,4-dichlorophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]urea has a molecular weight of 379.31 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(3,4-dichlorophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]urea is sourced from PubChem (CID 97098519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).