1-tert-butyl-3-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)urea

C19H21ClN2OS — CID 3052650

IUPAC1-tert-butyl-3-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)urea
SMILESCC(C)(C)NC(=O)NC1Cc2ccccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C19H21ClN2OS/c1-19(2,3)22-18(23)21-15-10-12-6-4-5-7-16(12)24-17-9-8-13(20)11-14(15)17/h4-9,11,15H,10H2,1-3H3,(H2,21,22,23)
InChIKeyPABJFHPOILMZEG-UHFFFAOYSA-N
MW360.91 g/mol
LogP5.19
Rot. Bonds1

About 1-tert-butyl-3-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)urea

1-tert-butyl-3-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)urea (PubChem CID 3052650) has the molecular formula C19H21ClN2OS and a molecular weight of 360.91 g/mol. Its IUPAC name is 1-tert-butyl-3-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)urea.

Molecular Properties

Compound Name1-tert-butyl-3-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)urea
PubChem CID3052650
Molecular FormulaC19H21ClN2OS
Molecular Weight360.91 g/mol
Exact Mass360.11
IUPAC Name1-tert-butyl-3-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)urea
SMILESCC(C)(C)NC(=O)NC1Cc2ccccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C19H21ClN2OS/c1-19(2,3)22-18(23)21-15-10-12-6-4-5-7-16(12)24-17-9-8-13(20)11-14(15)17/h4-9,11,15H,10H2,1-3H3,(H2,21,22,23)
InChIKeyPABJFHPOILMZEG-UHFFFAOYSA-N
XLogP5.19
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.91
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-tert-butyl-3-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Carbamic acid, (8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-, ethyl ester
CID 3052648
Carbamic acid, (8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-, 2-ethoxyethyl ester
CID 3052649
Urea, N-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-N'-phenyl-
CID 3052651
Urea, N-(6,11-dihydrodibenzo(b,e)thiepin-11-yl)-N'-hexyl-
CID 3058250
Urea, N-(6,11-dihydrodibenzo(b,e)thiepin-11-yl)-N'-ethyl-, hydrate (2:1)
CID 3058255
1-(3-Chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
CID 215028
Dibenzo(b,f)thiepin-10-amine, 10,11-dihydro-8-chloro-N-methyl-, hydrochloride
CID 50321
Carbamic acid, (8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-, octyl ester
CID 3052657
Formamide, N-(2-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-
CID 3055981
1-[(9S)-6-chloro-2-thiatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-9-yl]-4-ethylpiperazine-1,4-diium
CID 6959533
N~1~-(2-chloro-10,11-dihydrodibenzo[b,f]thiepin-10-yl)-1,2-ethanediamine
CID 3060382
1-(3-Chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine
CID 3055979

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)urea?
The IUPAC name of 1-tert-butyl-3-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)urea (CID 3052650) is 1-tert-butyl-3-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)urea.
What is the SMILES notation for 1-tert-butyl-3-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)urea?
The canonical SMILES for 1-tert-butyl-3-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)urea is CC(C)(C)NC(=O)NC1Cc2ccccc2Sc2ccc(Cl)cc21.
What is the InChIKey of 1-tert-butyl-3-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)urea?
The InChIKey is PABJFHPOILMZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2OS/c1-19(2,3)22-18(23)21-15-10-12-6-4-5-7-16(12)24-17-9-8-13(20)11-14(15)17/h4-9,11,15H,10H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-tert-butyl-3-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)urea?
1-tert-butyl-3-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)urea has a molecular weight of 360.91 g/mol, XLogP of 5.19, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)urea is sourced from PubChem (CID 3052650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).