1,3-diphenyl-1-(4,5,6,7-tetrahydro-1,3-thiazepin-2-yl)urea

C18H19N3OS — CID 650974

IUPAC1,3-diphenyl-1-(4,5,6,7-tetrahydro-1,3-thiazepin-2-yl)urea
SMILESO=C(Nc1ccccc1)N(C1=NCCCCS1)c1ccccc1
InChIInChI=1S/C18H19N3OS/c22-17(20-15-9-3-1-4-10-15)21(16-11-5-2-6-12-16)18-19-13-7-8-14-23-18/h1-6,9-12H,7-8,13-14H2,(H,20,22)
InChIKeyGDFHIKDWYBDGOJ-UHFFFAOYSA-N
MW325.44 g/mol
LogP4.61
Rot. Bonds2

About 1,3-diphenyl-1-(4,5,6,7-tetrahydro-1,3-thiazepin-2-yl)urea

1,3-diphenyl-1-(4,5,6,7-tetrahydro-1,3-thiazepin-2-yl)urea (PubChem CID 650974) has the molecular formula C18H19N3OS and a molecular weight of 325.44 g/mol. Its IUPAC name is 1,3-diphenyl-1-(4,5,6,7-tetrahydro-1,3-thiazepin-2-yl)urea.

Molecular Properties

Compound Name1,3-diphenyl-1-(4,5,6,7-tetrahydro-1,3-thiazepin-2-yl)urea
PubChem CID650974
Molecular FormulaC18H19N3OS
Molecular Weight325.44 g/mol
Exact Mass325.12
IUPAC Name1,3-diphenyl-1-(4,5,6,7-tetrahydro-1,3-thiazepin-2-yl)urea
SMILESO=C(Nc1ccccc1)N(C1=NCCCCS1)c1ccccc1
InChIInChI=1S/C18H19N3OS/c22-17(20-15-9-3-1-4-10-15)21(16-11-5-2-6-12-16)18-19-13-7-8-14-23-18/h1-6,9-12H,7-8,13-14H2,(H,20,22)
InChIKeyGDFHIKDWYBDGOJ-UHFFFAOYSA-N
XLogP4.61
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3-diphenyl-1-(4,5,6,7-tetrahydro-1,3-thiazepin-2-yl)urea?
The IUPAC name of 1,3-diphenyl-1-(4,5,6,7-tetrahydro-1,3-thiazepin-2-yl)urea (CID 650974) is 1,3-diphenyl-1-(4,5,6,7-tetrahydro-1,3-thiazepin-2-yl)urea.
What is the SMILES notation for 1,3-diphenyl-1-(4,5,6,7-tetrahydro-1,3-thiazepin-2-yl)urea?
The canonical SMILES for 1,3-diphenyl-1-(4,5,6,7-tetrahydro-1,3-thiazepin-2-yl)urea is O=C(Nc1ccccc1)N(C1=NCCCCS1)c1ccccc1.
What is the InChIKey of 1,3-diphenyl-1-(4,5,6,7-tetrahydro-1,3-thiazepin-2-yl)urea?
The InChIKey is GDFHIKDWYBDGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3OS/c22-17(20-15-9-3-1-4-10-15)21(16-11-5-2-6-12-16)18-19-13-7-8-14-23-18/h1-6,9-12H,7-8,13-14H2,(H,20,22).
What are the key properties of 1,3-diphenyl-1-(4,5,6,7-tetrahydro-1,3-thiazepin-2-yl)urea?
1,3-diphenyl-1-(4,5,6,7-tetrahydro-1,3-thiazepin-2-yl)urea has a molecular weight of 325.44 g/mol, XLogP of 4.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diphenyl-1-(4,5,6,7-tetrahydro-1,3-thiazepin-2-yl)urea is sourced from PubChem (CID 650974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).