1-(4-chlorophenyl)-3-(3-methyl-1,1-dioxothiolan-3-yl)urea

C12H15ClN2O3S — CID 43827990

IUPAC1-(4-chlorophenyl)-3-(3-methyl-1,1-dioxothiolan-3-yl)urea
SMILESCC1(NC(=O)Nc2ccc(Cl)cc2)CCS(=O)(=O)C1
InChIInChI=1S/C12H15ClN2O3S/c1-12(6-7-19(17,18)8-12)15-11(16)14-10-4-2-9(13)3-5-10/h2-5H,6-8H2,1H3,(H2,14,15,16)
InChIKeyONDQFZVKXNDRCA-UHFFFAOYSA-N
MW302.78 g/mol
LogP2.04
Rot. Bonds2

About 1-(4-chlorophenyl)-3-(3-methyl-1,1-dioxothiolan-3-yl)urea

1-(4-chlorophenyl)-3-(3-methyl-1,1-dioxothiolan-3-yl)urea (PubChem CID 43827990) has the molecular formula C12H15ClN2O3S and a molecular weight of 302.78 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(3-methyl-1,1-dioxothiolan-3-yl)urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(3-methyl-1,1-dioxothiolan-3-yl)urea
PubChem CID43827990
Molecular FormulaC12H15ClN2O3S
Molecular Weight302.78 g/mol
Exact Mass302.05
IUPAC Name1-(4-chlorophenyl)-3-(3-methyl-1,1-dioxothiolan-3-yl)urea
SMILESCC1(NC(=O)Nc2ccc(Cl)cc2)CCS(=O)(=O)C1
InChIInChI=1S/C12H15ClN2O3S/c1-12(6-7-19(17,18)8-12)15-11(16)14-10-4-2-9(13)3-5-10/h2-5H,6-8H2,1H3,(H2,14,15,16)
InChIKeyONDQFZVKXNDRCA-UHFFFAOYSA-N
XLogP2.04
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.78
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-[4-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]phenyl]benzamide
CID 102566687
1-(3,5-dichlorophenyl)-3-(3-methyl-1,1-dioxothiolan-3-yl)urea
CID 136515060
1-[4-(4-aminophenyl)phenyl]-3-(3-methyl-1,1-dioxothiolan-3-yl)urea
CID 43828014
2-(4-chlorophenyl)sulfanyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 7816357
2-(4-chlorophenyl)sulfanyl-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide
CID 42939303
1-[4-(furan-2-ylmethylsulfanyl)phenyl]-3-(3-methyl-1,1-dioxothiolan-3-yl)urea
CID 72866297
1-(4-hydroxyphenyl)-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]thiourea
CID 7106340
2-(2,5-dichlorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 95284133
2-[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 34274909
[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 8759060
4-[(4-chlorophenyl)sulfanylmethyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzamide
CID 8571543
1-N,2-N-bis[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzene-1,2-dicarboxamide
CID 2362502

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(3-methyl-1,1-dioxothiolan-3-yl)urea?
The IUPAC name of 1-(4-chlorophenyl)-3-(3-methyl-1,1-dioxothiolan-3-yl)urea (CID 43827990) is 1-(4-chlorophenyl)-3-(3-methyl-1,1-dioxothiolan-3-yl)urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(3-methyl-1,1-dioxothiolan-3-yl)urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-(3-methyl-1,1-dioxothiolan-3-yl)urea is CC1(NC(=O)Nc2ccc(Cl)cc2)CCS(=O)(=O)C1.
What is the InChIKey of 1-(4-chlorophenyl)-3-(3-methyl-1,1-dioxothiolan-3-yl)urea?
The InChIKey is ONDQFZVKXNDRCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3S/c1-12(6-7-19(17,18)8-12)15-11(16)14-10-4-2-9(13)3-5-10/h2-5H,6-8H2,1H3,(H2,14,15,16).
What are the key properties of 1-(4-chlorophenyl)-3-(3-methyl-1,1-dioxothiolan-3-yl)urea?
1-(4-chlorophenyl)-3-(3-methyl-1,1-dioxothiolan-3-yl)urea has a molecular weight of 302.78 g/mol, XLogP of 2.04, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(3-methyl-1,1-dioxothiolan-3-yl)urea is sourced from PubChem (CID 43827990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).