1-[(4-chlorophenyl)methyl]-3-(2-ethyl-1,3-benzothiazol-6-yl)thiourea

C17H16ClN3S2 — CID 100566690

IUPAC1-[(4-chlorophenyl)methyl]-3-(2-ethyl-1,3-benzothiazol-6-yl)thiourea
SMILESCCc1nc2ccc(NC(=S)NCc3ccc(Cl)cc3)cc2s1
InChIInChI=1S/C17H16ClN3S2/c1-2-16-21-14-8-7-13(9-15(14)23-16)20-17(22)19-10-11-3-5-12(18)6-4-11/h3-9H,2,10H2,1H3,(H2,19,20,22)
InChIKeyPKVHOJCBHUULPG-UHFFFAOYSA-N
MW361.92 g/mol
LogP5.00
Rot. Bonds4

About 1-[(4-chlorophenyl)methyl]-3-(2-ethyl-1,3-benzothiazol-6-yl)thiourea

1-[(4-chlorophenyl)methyl]-3-(2-ethyl-1,3-benzothiazol-6-yl)thiourea (PubChem CID 100566690) has the molecular formula C17H16ClN3S2 and a molecular weight of 361.92 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-(2-ethyl-1,3-benzothiazol-6-yl)thiourea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-(2-ethyl-1,3-benzothiazol-6-yl)thiourea
PubChem CID100566690
Molecular FormulaC17H16ClN3S2
Molecular Weight361.92 g/mol
Exact Mass361.05
IUPAC Name1-[(4-chlorophenyl)methyl]-3-(2-ethyl-1,3-benzothiazol-6-yl)thiourea
SMILESCCc1nc2ccc(NC(=S)NCc3ccc(Cl)cc3)cc2s1
InChIInChI=1S/C17H16ClN3S2/c1-2-16-21-14-8-7-13(9-15(14)23-16)20-17(22)19-10-11-3-5-12(18)6-4-11/h3-9H,2,10H2,1H3,(H2,19,20,22)
InChIKeyPKVHOJCBHUULPG-UHFFFAOYSA-N
XLogP5.00
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.92
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(1S)-1-(4-chlorophenyl)ethyl]-3-(2-ethyl-1,3-benzothiazol-6-yl)thiourea
CID 100567041
1-(2-ethyl-1,3-benzothiazol-6-yl)-3-[(1S)-1-phenylethyl]thiourea
CID 100566727
(3S)-3-(3-chlorophenyl)-3-[(2-ethyl-1,3-benzothiazol-6-yl)carbamothioylamino]propanoic acid
CID 100572027
(3R)-3-(3-chlorophenyl)-3-[(2-ethyl-1,3-benzothiazol-6-yl)carbamothioylamino]propanoic acid
CID 100572032
1-(2-ethyl-1,3-benzothiazol-6-yl)-3-(1-methoxypropan-2-yl)thiourea
CID 133203198
1-(2-ethyl-1,3-benzothiazol-6-yl)-3-[(2R)-4-phenylbutan-2-yl]thiourea
CID 100566959
1-(4-chlorophenyl)-3-[(4-methylphenyl)methyl]thiourea
CID 3834758
1-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-benzylthiourea
CID 8628473
1-(4-chloro-3-fluorophenyl)-3-[[4-[[(4-chloro-3-fluorophenyl)carbamothioylamino]methyl]phenyl]methyl]thiourea
CID 2421054
1-chloro-3-[(2-ethyl-1,3-benzothiazol-6-yl)amino]propan-2-ol
CID 168638641
2-(3,4-dimethoxyphenyl)-N-(2-ethyl-1,3-benzothiazol-6-yl)acetamide
CID 30152451
1-[(4-chlorophenyl)methyl]-6-[(2-ethyl-1,3-benzothiazol-6-yl)amino]-3-(2-hydroxyethyl)-1,3,5-triazine-2,4-dione
CID 118945477

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-(2-ethyl-1,3-benzothiazol-6-yl)thiourea?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-(2-ethyl-1,3-benzothiazol-6-yl)thiourea (CID 100566690) is 1-[(4-chlorophenyl)methyl]-3-(2-ethyl-1,3-benzothiazol-6-yl)thiourea.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-(2-ethyl-1,3-benzothiazol-6-yl)thiourea?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-(2-ethyl-1,3-benzothiazol-6-yl)thiourea is CCc1nc2ccc(NC(=S)NCc3ccc(Cl)cc3)cc2s1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-(2-ethyl-1,3-benzothiazol-6-yl)thiourea?
The InChIKey is PKVHOJCBHUULPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3S2/c1-2-16-21-14-8-7-13(9-15(14)23-16)20-17(22)19-10-11-3-5-12(18)6-4-11/h3-9H,2,10H2,1H3,(H2,19,20,22).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-(2-ethyl-1,3-benzothiazol-6-yl)thiourea?
1-[(4-chlorophenyl)methyl]-3-(2-ethyl-1,3-benzothiazol-6-yl)thiourea has a molecular weight of 361.92 g/mol, XLogP of 5.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-(2-ethyl-1,3-benzothiazol-6-yl)thiourea is sourced from PubChem (CID 100566690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).