1-[(4-chloro-2-methoxyphenyl)methyl]-3-[(3S)-1,1-dioxothiolan-3-yl]urea

C13H17ClN2O4S — CID 95334613

IUPAC1-[(4-chloro-2-methoxyphenyl)methyl]-3-[(3S)-1,1-dioxothiolan-3-yl]urea
SMILESCOc1cc(Cl)ccc1CNC(=O)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H17ClN2O4S/c1-20-12-6-10(14)3-2-9(12)7-15-13(17)16-11-4-5-21(18,19)8-11/h2-3,6,11H,4-5,7-8H2,1H3,(H2,15,16,17)/t11-/m0/s1
InChIKeyONTVIOPXOHPNSE-NSHDSACASA-N
MW332.81 g/mol
LogP1.33
Rot. Bonds4

About 1-[(4-chloro-2-methoxyphenyl)methyl]-3-[(3S)-1,1-dioxothiolan-3-yl]urea

1-[(4-chloro-2-methoxyphenyl)methyl]-3-[(3S)-1,1-dioxothiolan-3-yl]urea (PubChem CID 95334613) has the molecular formula C13H17ClN2O4S and a molecular weight of 332.81 g/mol. Its IUPAC name is 1-[(4-chloro-2-methoxyphenyl)methyl]-3-[(3S)-1,1-dioxothiolan-3-yl]urea.

Molecular Properties

Compound Name1-[(4-chloro-2-methoxyphenyl)methyl]-3-[(3S)-1,1-dioxothiolan-3-yl]urea
PubChem CID95334613
Molecular FormulaC13H17ClN2O4S
Molecular Weight332.81 g/mol
Exact Mass332.06
IUPAC Name1-[(4-chloro-2-methoxyphenyl)methyl]-3-[(3S)-1,1-dioxothiolan-3-yl]urea
SMILESCOc1cc(Cl)ccc1CNC(=O)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H17ClN2O4S/c1-20-12-6-10(14)3-2-9(12)7-15-13(17)16-11-4-5-21(18,19)8-11/h2-3,6,11H,4-5,7-8H2,1H3,(H2,15,16,17)/t11-/m0/s1
InChIKeyONTVIOPXOHPNSE-NSHDSACASA-N
XLogP1.33
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.81
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-chloro-2-methoxyphenyl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
CID 111835089
N-(5-chloro-2-methoxyphenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]acetamide
CID 51721755
1-[(3-chlorophenyl)methyl]-3-(1,1-dioxothiolan-3-yl)urea
CID 47133469
1-[(3S)-1,1-dioxothiolan-3-yl]-3-[2-(2-methoxyphenyl)ethyl]urea
CID 94017520
N-[(2,4-dimethoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 43177543
1-N'-(1,1-dioxothiolan-3-yl)-1-N-[(2-methoxyphenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108976171
2-[[3-[(4-chloro-2-methoxyphenyl)methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122001341
1-[(4-chloro-2-methoxyphenyl)methyl]-3-(piperidin-4-ylmethyl)urea
CID 166237713
1-[(4-chloro-3-methylphenyl)methyl]-3-(1,1-dioxothiolan-3-yl)urea
CID 75521780
1-N'-(5-chloro-2-methoxyphenyl)-1-N-(1,1-dioxothiolan-3-yl)cyclopropane-1,1-dicarboxamide
CID 108977981
(2,4-dichlorophenyl)methyl-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methylazanium
CID 9196799
2-(4,5-dimethoxy-2-methylphenyl)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 110770066

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-2-methoxyphenyl)methyl]-3-[(3S)-1,1-dioxothiolan-3-yl]urea?
The IUPAC name of 1-[(4-chloro-2-methoxyphenyl)methyl]-3-[(3S)-1,1-dioxothiolan-3-yl]urea (CID 95334613) is 1-[(4-chloro-2-methoxyphenyl)methyl]-3-[(3S)-1,1-dioxothiolan-3-yl]urea.
What is the SMILES notation for 1-[(4-chloro-2-methoxyphenyl)methyl]-3-[(3S)-1,1-dioxothiolan-3-yl]urea?
The canonical SMILES for 1-[(4-chloro-2-methoxyphenyl)methyl]-3-[(3S)-1,1-dioxothiolan-3-yl]urea is COc1cc(Cl)ccc1CNC(=O)N[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 1-[(4-chloro-2-methoxyphenyl)methyl]-3-[(3S)-1,1-dioxothiolan-3-yl]urea?
The InChIKey is ONTVIOPXOHPNSE-NSHDSACASA-N. The full InChI is InChI=1S/C13H17ClN2O4S/c1-20-12-6-10(14)3-2-9(12)7-15-13(17)16-11-4-5-21(18,19)8-11/h2-3,6,11H,4-5,7-8H2,1H3,(H2,15,16,17)/t11-/m0/s1.
What are the key properties of 1-[(4-chloro-2-methoxyphenyl)methyl]-3-[(3S)-1,1-dioxothiolan-3-yl]urea?
1-[(4-chloro-2-methoxyphenyl)methyl]-3-[(3S)-1,1-dioxothiolan-3-yl]urea has a molecular weight of 332.81 g/mol, XLogP of 1.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-2-methoxyphenyl)methyl]-3-[(3S)-1,1-dioxothiolan-3-yl]urea is sourced from PubChem (CID 95334613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).