1-(1,2-benzothiazol-5-yl)-3-[(1R)-1-(4-chlorophenyl)ethyl]thiourea

C16H14ClN3S2 — CID 100559231

IUPAC1-(1,2-benzothiazol-5-yl)-3-[(1R)-1-(4-chlorophenyl)ethyl]thiourea
SMILESC[C@@H](NC(=S)Nc1ccc2sncc2c1)c1ccc(Cl)cc1
InChIInChI=1S/C16H14ClN3S2/c1-10(11-2-4-13(17)5-3-11)19-16(21)20-14-6-7-15-12(8-14)9-18-22-15/h2-10H,1H3,(H2,19,20,21)/t10-/m1/s1
InChIKeyRUUBHLRMSYZESC-SNVBAGLBSA-N
MW347.90 g/mol
LogP5.00
Rot. Bonds3

About 1-(1,2-benzothiazol-5-yl)-3-[(1R)-1-(4-chlorophenyl)ethyl]thiourea

1-(1,2-benzothiazol-5-yl)-3-[(1R)-1-(4-chlorophenyl)ethyl]thiourea (PubChem CID 100559231) has the molecular formula C16H14ClN3S2 and a molecular weight of 347.90 g/mol. Its IUPAC name is 1-(1,2-benzothiazol-5-yl)-3-[(1R)-1-(4-chlorophenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(1,2-benzothiazol-5-yl)-3-[(1R)-1-(4-chlorophenyl)ethyl]thiourea
PubChem CID100559231
Molecular FormulaC16H14ClN3S2
Molecular Weight347.90 g/mol
Exact Mass347.03
IUPAC Name1-(1,2-benzothiazol-5-yl)-3-[(1R)-1-(4-chlorophenyl)ethyl]thiourea
SMILESC[C@@H](NC(=S)Nc1ccc2sncc2c1)c1ccc(Cl)cc1
InChIInChI=1S/C16H14ClN3S2/c1-10(11-2-4-13(17)5-3-11)19-16(21)20-14-6-7-15-12(8-14)9-18-22-15/h2-10H,1H3,(H2,19,20,21)/t10-/m1/s1
InChIKeyRUUBHLRMSYZESC-SNVBAGLBSA-N
XLogP5.00
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.90
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-benzhydryl-3-(1,2-benzothiazol-5-yl)thiourea
CID 100559177
1-[(1S)-1-(4-chlorophenyl)ethyl]-3-(2-ethyl-1,3-benzothiazol-6-yl)thiourea
CID 100567041
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-(4-chlorophenyl)-3-[1-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 19675632
N-propan-2-yl-1,2-benzothiazol-5-amine
CID 131106528
1-(4-chlorophenyl)-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]thiourea
CID 127072457
1-(5-bromo-2-pyridinyl)-3-[(1S)-1-(4-chlorophenyl)ethyl]thiourea
CID 100564008
4-chloro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]benzamide
CID 15955648
1-(3-chloro-4-fluorophenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
CID 100725531
1-(3,4-dimethoxyphenyl)-3-[1-(4-propan-2-ylphenyl)ethyl]thiourea
CID 19675491
1-[(1R)-1-phenylethyl]-3-[4-[[(1R)-1-phenylethyl]carbamothioylamino]phenyl]thiourea
CID 27527330

Frequently Asked Questions

What is the IUPAC name of 1-(1,2-benzothiazol-5-yl)-3-[(1R)-1-(4-chlorophenyl)ethyl]thiourea?
The IUPAC name of 1-(1,2-benzothiazol-5-yl)-3-[(1R)-1-(4-chlorophenyl)ethyl]thiourea (CID 100559231) is 1-(1,2-benzothiazol-5-yl)-3-[(1R)-1-(4-chlorophenyl)ethyl]thiourea.
What is the SMILES notation for 1-(1,2-benzothiazol-5-yl)-3-[(1R)-1-(4-chlorophenyl)ethyl]thiourea?
The canonical SMILES for 1-(1,2-benzothiazol-5-yl)-3-[(1R)-1-(4-chlorophenyl)ethyl]thiourea is C[C@@H](NC(=S)Nc1ccc2sncc2c1)c1ccc(Cl)cc1.
What is the InChIKey of 1-(1,2-benzothiazol-5-yl)-3-[(1R)-1-(4-chlorophenyl)ethyl]thiourea?
The InChIKey is RUUBHLRMSYZESC-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H14ClN3S2/c1-10(11-2-4-13(17)5-3-11)19-16(21)20-14-6-7-15-12(8-14)9-18-22-15/h2-10H,1H3,(H2,19,20,21)/t10-/m1/s1.
What are the key properties of 1-(1,2-benzothiazol-5-yl)-3-[(1R)-1-(4-chlorophenyl)ethyl]thiourea?
1-(1,2-benzothiazol-5-yl)-3-[(1R)-1-(4-chlorophenyl)ethyl]thiourea has a molecular weight of 347.90 g/mol, XLogP of 5.00, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-benzothiazol-5-yl)-3-[(1R)-1-(4-chlorophenyl)ethyl]thiourea is sourced from PubChem (CID 100559231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).