1-(4-chloro-3-methoxyphenyl)-3-(thian-4-yl)urea

C13H17ClN2O2S — CID 99841207

IUPAC1-(4-chloro-3-methoxyphenyl)-3-(thian-4-yl)urea
SMILESCOc1cc(NC(=O)NC2CCSCC2)ccc1Cl
InChIInChI=1S/C13H17ClN2O2S/c1-18-12-8-10(2-3-11(12)14)16-13(17)15-9-4-6-19-7-5-9/h2-3,8-9H,4-7H2,1H3,(H2,15,16,17)
InChIKeyDTTVHKJJDBWXIF-UHFFFAOYSA-N
MW300.81 g/mol
LogP3.37
Rot. Bonds3

About 1-(4-chloro-3-methoxyphenyl)-3-(thian-4-yl)urea

1-(4-chloro-3-methoxyphenyl)-3-(thian-4-yl)urea (PubChem CID 99841207) has the molecular formula C13H17ClN2O2S and a molecular weight of 300.81 g/mol. Its IUPAC name is 1-(4-chloro-3-methoxyphenyl)-3-(thian-4-yl)urea.

Molecular Properties

Compound Name1-(4-chloro-3-methoxyphenyl)-3-(thian-4-yl)urea
PubChem CID99841207
Molecular FormulaC13H17ClN2O2S
Molecular Weight300.81 g/mol
Exact Mass300.07
IUPAC Name1-(4-chloro-3-methoxyphenyl)-3-(thian-4-yl)urea
SMILESCOc1cc(NC(=O)NC2CCSCC2)ccc1Cl
InChIInChI=1S/C13H17ClN2O2S/c1-18-12-8-10(2-3-11(12)14)16-13(17)15-9-4-6-19-7-5-9/h2-3,8-9H,4-7H2,1H3,(H2,15,16,17)
InChIKeyDTTVHKJJDBWXIF-UHFFFAOYSA-N
XLogP3.37
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.81
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methoxy-4-(thiolan-3-ylcarbamoylamino)benzoic acid
CID 107209601
N-(3-chloro-4-methoxyphenyl)thiane-4-carboxamide
CID 110859512
1-cyclobutyl-3-(4-methoxy-3-methylphenyl)urea
CID 115617939
N-(3-chloro-4-methoxyphenyl)thiolane-3-carboxamide
CID 110859499
1-(3-chloro-4-methylphenyl)-3-cyclopropylurea
CID 6469220
N-[4-methoxy-3-(thian-4-ylamino)phenyl]acetamide
CID 43715792
2-(4-chloro-3-methoxyanilino)-N-cyclohexylacetamide
CID 107266016
ethyl 4-[(3-chloro-4-methoxyphenyl)carbamoylamino]piperidine-1-carboxylate
CID 108989901
1-(4-chloro-3-methoxyphenyl)-3-[(1R)-1-(oxan-4-yl)ethyl]urea
CID 99841324
N-[3-(cyclopropylcarbamoylamino)-4-methoxyphenyl]acetamide
CID 47127639
ethyl 4-[(4-chloro-3-methoxyphenyl)carbamoylamino]benzoate
CID 23881279
4-N-(3-chloro-4-methoxyphenyl)-1-N-cyclopropylbenzene-1,4-dicarboxamide
CID 109043380

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-methoxyphenyl)-3-(thian-4-yl)urea?
The IUPAC name of 1-(4-chloro-3-methoxyphenyl)-3-(thian-4-yl)urea (CID 99841207) is 1-(4-chloro-3-methoxyphenyl)-3-(thian-4-yl)urea.
What is the SMILES notation for 1-(4-chloro-3-methoxyphenyl)-3-(thian-4-yl)urea?
The canonical SMILES for 1-(4-chloro-3-methoxyphenyl)-3-(thian-4-yl)urea is COc1cc(NC(=O)NC2CCSCC2)ccc1Cl.
What is the InChIKey of 1-(4-chloro-3-methoxyphenyl)-3-(thian-4-yl)urea?
The InChIKey is DTTVHKJJDBWXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2S/c1-18-12-8-10(2-3-11(12)14)16-13(17)15-9-4-6-19-7-5-9/h2-3,8-9H,4-7H2,1H3,(H2,15,16,17).
What are the key properties of 1-(4-chloro-3-methoxyphenyl)-3-(thian-4-yl)urea?
1-(4-chloro-3-methoxyphenyl)-3-(thian-4-yl)urea has a molecular weight of 300.81 g/mol, XLogP of 3.37, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-methoxyphenyl)-3-(thian-4-yl)urea is sourced from PubChem (CID 99841207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).