1-[(3-chlorophenyl)methyl]-3-(1,1-dioxothiolan-3-yl)urea

C12H15ClN2O3S — CID 47133469

IUPAC1-[(3-chlorophenyl)methyl]-3-(1,1-dioxothiolan-3-yl)urea
SMILESO=C(NCc1cccc(Cl)c1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C12H15ClN2O3S/c13-10-3-1-2-9(6-10)7-14-12(16)15-11-4-5-19(17,18)8-11/h1-3,6,11H,4-5,7-8H2,(H2,14,15,16)
InChIKeyPDEFMRXAGTTZFW-UHFFFAOYSA-N
MW302.78 g/mol
LogP1.33
Rot. Bonds3

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

1-[(3-chlorophenyl)methyl]-3-(1,1-dioxothiolan-3-yl)urea (PubChem CID 47133469) has the molecular formula C12H15ClN2O3S and a molecular weight of 302.78 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-3-(1,1-dioxothiolan-3-yl)urea.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-3-(1,1-dioxothiolan-3-yl)urea
PubChem CID47133469
Molecular FormulaC12H15ClN2O3S
Molecular Weight302.78 g/mol
Exact Mass302.05
IUPAC Name1-[(3-chlorophenyl)methyl]-3-(1,1-dioxothiolan-3-yl)urea
SMILESO=C(NCc1cccc(Cl)c1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C12H15ClN2O3S/c13-10-3-1-2-9(6-10)7-14-12(16)15-11-4-5-19(17,18)8-11/h1-3,6,11H,4-5,7-8H2,(H2,14,15,16)
InChIKeyPDEFMRXAGTTZFW-UHFFFAOYSA-N
XLogP1.33
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.78
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(3-chlorophenyl)ethyl]-3-(1,1-dioxothiolan-3-yl)urea
CID 110706175
(3S)-N-[(3-chlorophenyl)methyl]-1,1-dioxothiolan-3-amine
CID 40618468
1-[(4-chloro-3-methylphenyl)methyl]-3-(1,1-dioxothiolan-3-yl)urea
CID 75521780
2-[(3-chlorophenyl)methylsulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 51168866
1-[(4-chloro-2-methoxyphenyl)methyl]-3-[(3S)-1,1-dioxothiolan-3-yl]urea
CID 95334613
3-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7259712
N-[[3-(aminomethyl)phenyl]methyl]-N'-(1,1-dioxothiolan-3-yl)oxamide
CID 108518961
1-[(3R)-1,1-dioxothiolan-3-yl]-3-[2-(3-hydroxyphenyl)ethyl]urea
CID 95310508
1-[(3S)-1,1-dioxothiolan-3-yl]-3-[2-(3-fluorophenyl)ethyl]urea
CID 94017685
N-[3-[[[(3S)-1,1-dioxothian-3-yl]carbamoylamino]methyl]phenyl]cyclobutanecarboxamide
CID 97306095
2-(3-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 4805342
1,3-bis(1,1-dioxothiolan-3-yl)urea
CID 2831152

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-3-(1,1-dioxothiolan-3-yl)urea?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-3-(1,1-dioxothiolan-3-yl)urea (CID 47133469) is 1-[(3-chlorophenyl)methyl]-3-(1,1-dioxothiolan-3-yl)urea.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-3-(1,1-dioxothiolan-3-yl)urea?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-3-(1,1-dioxothiolan-3-yl)urea is O=C(NCc1cccc(Cl)c1)NC1CCS(=O)(=O)C1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-3-(1,1-dioxothiolan-3-yl)urea?
The InChIKey is PDEFMRXAGTTZFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3S/c13-10-3-1-2-9(6-10)7-14-12(16)15-11-4-5-19(17,18)8-11/h1-3,6,11H,4-5,7-8H2,(H2,14,15,16).
What are the key properties of 1-[(3-chlorophenyl)methyl]-3-(1,1-dioxothiolan-3-yl)urea?
1-[(3-chlorophenyl)methyl]-3-(1,1-dioxothiolan-3-yl)urea has a molecular weight of 302.78 g/mol, XLogP of 1.33, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-3-(1,1-dioxothiolan-3-yl)urea is sourced from PubChem (CID 47133469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).