1-(1,2-benzothiazol-5-yl)-3-cyclopentylthiourea

C13H15N3S2 — CID 100558761

IUPAC1-(1,2-benzothiazol-5-yl)-3-cyclopentylthiourea
SMILESS=C(Nc1ccc2sncc2c1)NC1CCCC1
InChIInChI=1S/C13H15N3S2/c17-13(15-10-3-1-2-4-10)16-11-5-6-12-9(7-11)8-14-18-12/h5-8,10H,1-4H2,(H2,15,16,17)
InChIKeyJFXASKKRRUDLHI-UHFFFAOYSA-N
MW277.42 g/mol
LogP3.53
Rot. Bonds2

About 1-(1,2-benzothiazol-5-yl)-3-cyclopentylthiourea

1-(1,2-benzothiazol-5-yl)-3-cyclopentylthiourea (PubChem CID 100558761) has the molecular formula C13H15N3S2 and a molecular weight of 277.42 g/mol. Its IUPAC name is 1-(1,2-benzothiazol-5-yl)-3-cyclopentylthiourea.

Molecular Properties

Compound Name1-(1,2-benzothiazol-5-yl)-3-cyclopentylthiourea
PubChem CID100558761
Molecular FormulaC13H15N3S2
Molecular Weight277.42 g/mol
Exact Mass277.07
IUPAC Name1-(1,2-benzothiazol-5-yl)-3-cyclopentylthiourea
SMILESS=C(Nc1ccc2sncc2c1)NC1CCCC1
InChIInChI=1S/C13H15N3S2/c17-13(15-10-3-1-2-4-10)16-11-5-6-12-9(7-11)8-14-18-12/h5-8,10H,1-4H2,(H2,15,16,17)
InChIKeyJFXASKKRRUDLHI-UHFFFAOYSA-N
XLogP3.53
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.42
LogP ≤ 53.53
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

N-(1,2-benzothiazol-5-yl)cyclohexanecarboxamide
CID 99825276
1-cyclopentyl-3-pyridin-4-ylthiourea
CID 19655611
1-(1,2-benzothiazol-5-yl)-3-[(1S,3R)-3-ethylsulfanylcyclohexyl]urea
CID 99793946
1-(3-chloro-4-fluorophenyl)-3-cyclopentylthiourea
CID 2105676
1-(3-chloro-4-hydroxyphenyl)-3-cyclohexylthiourea
CID 87655575
1-(1,2-benzothiazol-5-yl)-3-[(1R)-1-(4-chlorophenyl)ethyl]thiourea
CID 100559231
1-(4-chlorophenyl)-3-cyclododecylthiourea
CID 17263329
1-(3-chloro-4-fluorophenyl)-3-cycloheptylthiourea
CID 8669396
1-(4-chloro-3-fluorophenyl)-3-cyclohexylthiourea
CID 115577568
1-cycloheptyl-3-phenylthiourea
CID 4085620
1-cyclohexyl-3-(3,4,5-trifluorophenyl)thiourea
CID 115645245
1-cyclohexyl-3-(3-fluorophenyl)thiourea
CID 8657557

Frequently Asked Questions

What is the IUPAC name of 1-(1,2-benzothiazol-5-yl)-3-cyclopentylthiourea?
The IUPAC name of 1-(1,2-benzothiazol-5-yl)-3-cyclopentylthiourea (CID 100558761) is 1-(1,2-benzothiazol-5-yl)-3-cyclopentylthiourea.
What is the SMILES notation for 1-(1,2-benzothiazol-5-yl)-3-cyclopentylthiourea?
The canonical SMILES for 1-(1,2-benzothiazol-5-yl)-3-cyclopentylthiourea is S=C(Nc1ccc2sncc2c1)NC1CCCC1.
What is the InChIKey of 1-(1,2-benzothiazol-5-yl)-3-cyclopentylthiourea?
The InChIKey is JFXASKKRRUDLHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3S2/c17-13(15-10-3-1-2-4-10)16-11-5-6-12-9(7-11)8-14-18-12/h5-8,10H,1-4H2,(H2,15,16,17).
What are the key properties of 1-(1,2-benzothiazol-5-yl)-3-cyclopentylthiourea?
1-(1,2-benzothiazol-5-yl)-3-cyclopentylthiourea has a molecular weight of 277.42 g/mol, XLogP of 3.53, 2 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-cyclopentylthiourea is sourced from PubChem (CID 100558761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).