1-[3-chloro-4-(1,1-dioxothiazinan-2-yl)phenyl]-3-phenylurea

C17H18ClN3O3S — CID 112505387

IUPAC1-[3-chloro-4-(1,1-dioxothiazinan-2-yl)phenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ccc(N2CCCCS2(=O)=O)c(Cl)c1
InChIInChI=1S/C17H18ClN3O3S/c18-15-12-14(20-17(22)19-13-6-2-1-3-7-13)8-9-16(15)21-10-4-5-11-25(21,23)24/h1-3,6-9,12H,4-5,10-11H2,(H2,19,20,22)
InChIKeyQWDWPFPWYOKPEF-UHFFFAOYSA-N
MW379.87 g/mol
LogP3.91
Rot. Bonds3

About 1-[3-chloro-4-(1,1-dioxothiazinan-2-yl)phenyl]-3-phenylurea

1-[3-chloro-4-(1,1-dioxothiazinan-2-yl)phenyl]-3-phenylurea (PubChem CID 112505387) has the molecular formula C17H18ClN3O3S and a molecular weight of 379.87 g/mol. Its IUPAC name is 1-[3-chloro-4-(1,1-dioxothiazinan-2-yl)phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[3-chloro-4-(1,1-dioxothiazinan-2-yl)phenyl]-3-phenylurea
PubChem CID112505387
Molecular FormulaC17H18ClN3O3S
Molecular Weight379.87 g/mol
Exact Mass379.08
IUPAC Name1-[3-chloro-4-(1,1-dioxothiazinan-2-yl)phenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ccc(N2CCCCS2(=O)=O)c(Cl)c1
InChIInChI=1S/C17H18ClN3O3S/c18-15-12-14(20-17(22)19-13-6-2-1-3-7-13)8-9-16(15)21-10-4-5-11-25(21,23)24/h1-3,6-9,12H,4-5,10-11H2,(H2,19,20,22)
InChIKeyQWDWPFPWYOKPEF-UHFFFAOYSA-N
XLogP3.91
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.87
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-[3-chloro-4-(1,1-dioxothiazinan-2-yl)phenyl]propanamide
CID 22689828
N-[3-chloro-4-(1,1-dioxothiazinan-2-yl)phenyl]-3-methylsulfonylpropanamide
CID 110622893
N-[3-chloro-4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]morpholine-4-carboxamide
CID 112505677
1-(3-chlorophenyl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methoxyphenyl]urea
CID 112505706
1-(3-chlorophenyl)-3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methoxyphenyl]urea
CID 112505914
N-[3-chloro-4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2-(4-methoxyphenyl)acetamide
CID 112505660
1-(4-butoxyphenyl)-3-[4-chloro-3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]urea
CID 30375397
N-[3-chloro-4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 110415994
3-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxothiazinan-2-yl)benzamide
CID 90130370
N-[3-chloro-4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-4-pyridin-3-ylbutanamide
CID 110623052
3-(1,1-dioxothiazinan-2-yl)-N-phenylbenzamide
CID 7686078
N-[4-chloro-3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2-methylbenzamide
CID 7638884

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(1,1-dioxothiazinan-2-yl)phenyl]-3-phenylurea?
The IUPAC name of 1-[3-chloro-4-(1,1-dioxothiazinan-2-yl)phenyl]-3-phenylurea (CID 112505387) is 1-[3-chloro-4-(1,1-dioxothiazinan-2-yl)phenyl]-3-phenylurea.
What is the SMILES notation for 1-[3-chloro-4-(1,1-dioxothiazinan-2-yl)phenyl]-3-phenylurea?
The canonical SMILES for 1-[3-chloro-4-(1,1-dioxothiazinan-2-yl)phenyl]-3-phenylurea is O=C(Nc1ccccc1)Nc1ccc(N2CCCCS2(=O)=O)c(Cl)c1.
What is the InChIKey of 1-[3-chloro-4-(1,1-dioxothiazinan-2-yl)phenyl]-3-phenylurea?
The InChIKey is QWDWPFPWYOKPEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O3S/c18-15-12-14(20-17(22)19-13-6-2-1-3-7-13)8-9-16(15)21-10-4-5-11-25(21,23)24/h1-3,6-9,12H,4-5,10-11H2,(H2,19,20,22).
What are the key properties of 1-[3-chloro-4-(1,1-dioxothiazinan-2-yl)phenyl]-3-phenylurea?
1-[3-chloro-4-(1,1-dioxothiazinan-2-yl)phenyl]-3-phenylurea has a molecular weight of 379.87 g/mol, XLogP of 3.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(1,1-dioxothiazinan-2-yl)phenyl]-3-phenylurea is sourced from PubChem (CID 112505387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).