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

C19H21N3OS — CID 15322982

IUPAC1-benzyl-3-phenyl-1-(4,5,6,7-tetrahydro-1,3-thiazepin-2-yl)urea
SMILESO=C(Nc1ccccc1)N(Cc1ccccc1)C1=NCCCCS1
InChIInChI=1S/C19H21N3OS/c23-18(21-17-11-5-2-6-12-17)22(15-16-9-3-1-4-10-16)19-20-13-7-8-14-24-19/h1-6,9-12H,7-8,13-15H2,(H,21,23)
InChIKeyTXWJYOYDYDXTAT-UHFFFAOYSA-N
MW339.46 g/mol
LogP4.60
Rot. Bonds3

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

1-benzyl-3-phenyl-1-(4,5,6,7-tetrahydro-1,3-thiazepin-2-yl)urea (PubChem CID 15322982) has the molecular formula C19H21N3OS and a molecular weight of 339.46 g/mol. Its IUPAC name is 1-benzyl-3-phenyl-1-(4,5,6,7-tetrahydro-1,3-thiazepin-2-yl)urea.

Molecular Properties

Compound Name1-benzyl-3-phenyl-1-(4,5,6,7-tetrahydro-1,3-thiazepin-2-yl)urea
PubChem CID15322982
Molecular FormulaC19H21N3OS
Molecular Weight339.46 g/mol
Exact Mass339.14
IUPAC Name1-benzyl-3-phenyl-1-(4,5,6,7-tetrahydro-1,3-thiazepin-2-yl)urea
SMILESO=C(Nc1ccccc1)N(Cc1ccccc1)C1=NCCCCS1
InChIInChI=1S/C19H21N3OS/c23-18(21-17-11-5-2-6-12-17)22(15-16-9-3-1-4-10-16)19-20-13-7-8-14-24-19/h1-6,9-12H,7-8,13-15H2,(H,21,23)
InChIKeyTXWJYOYDYDXTAT-UHFFFAOYSA-N
XLogP4.60
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[benzyl(methyl)amino]-1-methyl-3-phenylurea
CID 70294389
N-benzyl-N-prop-2-enyl-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 17338702
N'-benzyl-N-(5,6-dihydro-4H-1,3-thiazin-2-yl)-N'-methylpropane-1,3-diamine
CID 29068172
2-[benzyl(4,5-dihydro-1,3-thiazol-2-yl)amino]-1-phenylethanone bromide
CID 21179437
1-benzyl-3-phenyl-1-propan-2-ylurea;ethane
CID 160933231
1-benzyl-3-phenyl-1-propylurea
CID 78786424
N-phenyl-4,5-dihydro-1,3-thiazole-2-carboxamide
CID 6425269
1-benzyl-3-phenyl-1-prop-2-enylurea
CID 34697540
1-benzyl-1-methyl-3-pyridin-4-ylurea
CID 47385426
1-cyclopentyl-3-phenyl-1-(1,3-thiazol-2-ylmethyl)urea
CID 150356043
1-[(4-methylphenyl)methyl]-3-phenyl-1-(pyridin-3-ylmethyl)urea
CID 5147202
3-(3,4-dichlorophenyl)-1-[(5S)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]-1-(pyridin-3-ylmethyl)urea
CID 6977195

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-phenyl-1-(4,5,6,7-tetrahydro-1,3-thiazepin-2-yl)urea?
The IUPAC name of 1-benzyl-3-phenyl-1-(4,5,6,7-tetrahydro-1,3-thiazepin-2-yl)urea (CID 15322982) is 1-benzyl-3-phenyl-1-(4,5,6,7-tetrahydro-1,3-thiazepin-2-yl)urea.
What is the SMILES notation for 1-benzyl-3-phenyl-1-(4,5,6,7-tetrahydro-1,3-thiazepin-2-yl)urea?
The canonical SMILES for 1-benzyl-3-phenyl-1-(4,5,6,7-tetrahydro-1,3-thiazepin-2-yl)urea is O=C(Nc1ccccc1)N(Cc1ccccc1)C1=NCCCCS1.
What is the InChIKey of 1-benzyl-3-phenyl-1-(4,5,6,7-tetrahydro-1,3-thiazepin-2-yl)urea?
The InChIKey is TXWJYOYDYDXTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3OS/c23-18(21-17-11-5-2-6-12-17)22(15-16-9-3-1-4-10-16)19-20-13-7-8-14-24-19/h1-6,9-12H,7-8,13-15H2,(H,21,23).
What are the key properties of 1-benzyl-3-phenyl-1-(4,5,6,7-tetrahydro-1,3-thiazepin-2-yl)urea?
1-benzyl-3-phenyl-1-(4,5,6,7-tetrahydro-1,3-thiazepin-2-yl)urea has a molecular weight of 339.46 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-phenyl-1-(4,5,6,7-tetrahydro-1,3-thiazepin-2-yl)urea is sourced from PubChem (CID 15322982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).