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

C18H18ClN3S2 — CID 100567041

IUPAC1-[(1S)-1-(4-chlorophenyl)ethyl]-3-(2-ethyl-1,3-benzothiazol-6-yl)thiourea
SMILESCCc1nc2ccc(NC(=S)N[C@@H](C)c3ccc(Cl)cc3)cc2s1
InChIInChI=1S/C18H18ClN3S2/c1-3-17-22-15-9-8-14(10-16(15)24-17)21-18(23)20-11(2)12-4-6-13(19)7-5-12/h4-11H,3H2,1-2H3,(H2,20,21,23)/t11-/m0/s1
InChIKeyXYPIRKOQGAOFDT-NSHDSACASA-N
MW375.95 g/mol
LogP5.56
Rot. Bonds4

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

1-[(1S)-1-(4-chlorophenyl)ethyl]-3-(2-ethyl-1,3-benzothiazol-6-yl)thiourea (PubChem CID 100567041) has the molecular formula C18H18ClN3S2 and a molecular weight of 375.95 g/mol. Its IUPAC name is 1-[(1S)-1-(4-chlorophenyl)ethyl]-3-(2-ethyl-1,3-benzothiazol-6-yl)thiourea.

Molecular Properties

Compound Name1-[(1S)-1-(4-chlorophenyl)ethyl]-3-(2-ethyl-1,3-benzothiazol-6-yl)thiourea
PubChem CID100567041
Molecular FormulaC18H18ClN3S2
Molecular Weight375.95 g/mol
Exact Mass375.06
IUPAC Name1-[(1S)-1-(4-chlorophenyl)ethyl]-3-(2-ethyl-1,3-benzothiazol-6-yl)thiourea
SMILESCCc1nc2ccc(NC(=S)N[C@@H](C)c3ccc(Cl)cc3)cc2s1
InChIInChI=1S/C18H18ClN3S2/c1-3-17-22-15-9-8-14(10-16(15)24-17)21-18(23)20-11(2)12-4-6-13(19)7-5-12/h4-11H,3H2,1-2H3,(H2,20,21,23)/t11-/m0/s1
InChIKeyXYPIRKOQGAOFDT-NSHDSACASA-N
XLogP5.56
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.95
LogP ≤ 55.56
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-(2-ethyl-1,3-benzothiazol-6-yl)-3-[(1S)-1-phenylethyl]thiourea
CID 100566727
1-[(4-chlorophenyl)methyl]-3-(2-ethyl-1,3-benzothiazol-6-yl)thiourea
CID 100566690
1-(2-ethyl-1,3-benzothiazol-6-yl)-3-(1-methoxypropan-2-yl)thiourea
CID 133203198
(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-[(2R)-4-phenylbutan-2-yl]thiourea
CID 100566959
1-(1,2-benzothiazol-5-yl)-3-[(1R)-1-(4-chlorophenyl)ethyl]thiourea
CID 100559231
1-(4-chlorophenyl)-3-[1-(4-fluorophenyl)ethyl]thiourea
CID 84836162
1-(3-chloro-4-fluorophenyl)-3-[(1R)-1-(4-methoxyphenyl)ethyl]thiourea
CID 42645364
1-chloro-3-[(2-ethyl-1,3-benzothiazol-6-yl)amino]propan-2-ol
CID 168638641
1-(3,4-dichlorophenyl)-3-[(1R)-1-(4-methylphenyl)propyl]thiourea
CID 27519171
1-(4-chlorophenyl)-3-[(1S)-1-(4-methoxyphenyl)propyl]thiourea
CID 92693805

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-chlorophenyl)ethyl]-3-(2-ethyl-1,3-benzothiazol-6-yl)thiourea?
The IUPAC name of 1-[(1S)-1-(4-chlorophenyl)ethyl]-3-(2-ethyl-1,3-benzothiazol-6-yl)thiourea (CID 100567041) is 1-[(1S)-1-(4-chlorophenyl)ethyl]-3-(2-ethyl-1,3-benzothiazol-6-yl)thiourea.
What is the SMILES notation for 1-[(1S)-1-(4-chlorophenyl)ethyl]-3-(2-ethyl-1,3-benzothiazol-6-yl)thiourea?
The canonical SMILES for 1-[(1S)-1-(4-chlorophenyl)ethyl]-3-(2-ethyl-1,3-benzothiazol-6-yl)thiourea is CCc1nc2ccc(NC(=S)N[C@@H](C)c3ccc(Cl)cc3)cc2s1.
What is the InChIKey of 1-[(1S)-1-(4-chlorophenyl)ethyl]-3-(2-ethyl-1,3-benzothiazol-6-yl)thiourea?
The InChIKey is XYPIRKOQGAOFDT-NSHDSACASA-N. The full InChI is InChI=1S/C18H18ClN3S2/c1-3-17-22-15-9-8-14(10-16(15)24-17)21-18(23)20-11(2)12-4-6-13(19)7-5-12/h4-11H,3H2,1-2H3,(H2,20,21,23)/t11-/m0/s1.
What are the key properties of 1-[(1S)-1-(4-chlorophenyl)ethyl]-3-(2-ethyl-1,3-benzothiazol-6-yl)thiourea?
1-[(1S)-1-(4-chlorophenyl)ethyl]-3-(2-ethyl-1,3-benzothiazol-6-yl)thiourea has a molecular weight of 375.95 g/mol, XLogP of 5.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(4-chlorophenyl)ethyl]-3-(2-ethyl-1,3-benzothiazol-6-yl)thiourea is sourced from PubChem (CID 100567041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).