1-(2,1-benzoxazol-6-yl)-3-cyclopropylthiourea

C11H11N3OS — CID 126210908

IUPAC1-(2,1-benzoxazol-6-yl)-3-cyclopropylthiourea
SMILESS=C(Nc1ccc2conc2c1)NC1CC1
InChIInChI=1S/C11H11N3OS/c16-11(12-8-3-4-8)13-9-2-1-7-6-15-14-10(7)5-9/h1-2,5-6,8H,3-4H2,(H2,12,13,16)
InChIKeyIIKRJLWFBDTHCL-UHFFFAOYSA-N
MW233.30 g/mol
LogP2.28
Rot. Bonds2

About 1-(2,1-benzoxazol-6-yl)-3-cyclopropylthiourea

1-(2,1-benzoxazol-6-yl)-3-cyclopropylthiourea (PubChem CID 126210908) has the molecular formula C11H11N3OS and a molecular weight of 233.30 g/mol. Its IUPAC name is 1-(2,1-benzoxazol-6-yl)-3-cyclopropylthiourea.

Molecular Properties

Compound Name1-(2,1-benzoxazol-6-yl)-3-cyclopropylthiourea
PubChem CID126210908
Molecular FormulaC11H11N3OS
Molecular Weight233.30 g/mol
Exact Mass233.06
IUPAC Name1-(2,1-benzoxazol-6-yl)-3-cyclopropylthiourea
SMILESS=C(Nc1ccc2conc2c1)NC1CC1
InChIInChI=1S/C11H11N3OS/c16-11(12-8-3-4-8)13-9-2-1-7-6-15-14-10(7)5-9/h1-2,5-6,8H,3-4H2,(H2,12,13,16)
InChIKeyIIKRJLWFBDTHCL-UHFFFAOYSA-N
XLogP2.28
TPSA50.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.30
LogP ≤ 52.28
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-acridin-3-yl-3-cyclopropylthiourea
CID 126196525
1-cyclopropyl-3-(2,3-dimethylquinoxalin-6-yl)thiourea
CID 798123
1-cyclopropyl-3-(3-iodo-4-methylphenyl)thiourea
CID 8679311
1-(1,2-benzothiazol-5-yl)-3-cyclopentylthiourea
CID 100558761
1-cyclopentyl-3-pyridin-4-ylthiourea
CID 19655611
1-cyclopropyl-3-(4-phenylphenyl)thiourea
CID 7942442
1-cyclopropyl-3-(1,3-dioxoisoindol-5-yl)thiourea
CID 116507247
1-cyclopropyl-3-(6-morpholin-4-yl-3-pyridinyl)thiourea
CID 94591469
1-(3-chloro-4-fluorophenyl)-3-(4-hydroxycyclohexyl)thiourea
CID 8669353
1-cyclopropyl-3-(4-methyl-3-nitrophenyl)thiourea
CID 7942249
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-cycloheptylthiourea
CID 100601519
1-(3-chloro-4-fluorophenyl)-3-cyclopentylthiourea
CID 2105676

Frequently Asked Questions

What is the IUPAC name of 1-(2,1-benzoxazol-6-yl)-3-cyclopropylthiourea?
The IUPAC name of 1-(2,1-benzoxazol-6-yl)-3-cyclopropylthiourea (CID 126210908) is 1-(2,1-benzoxazol-6-yl)-3-cyclopropylthiourea.
What is the SMILES notation for 1-(2,1-benzoxazol-6-yl)-3-cyclopropylthiourea?
The canonical SMILES for 1-(2,1-benzoxazol-6-yl)-3-cyclopropylthiourea is S=C(Nc1ccc2conc2c1)NC1CC1.
What is the InChIKey of 1-(2,1-benzoxazol-6-yl)-3-cyclopropylthiourea?
The InChIKey is IIKRJLWFBDTHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3OS/c16-11(12-8-3-4-8)13-9-2-1-7-6-15-14-10(7)5-9/h1-2,5-6,8H,3-4H2,(H2,12,13,16).
What are the key properties of 1-(2,1-benzoxazol-6-yl)-3-cyclopropylthiourea?
1-(2,1-benzoxazol-6-yl)-3-cyclopropylthiourea has a molecular weight of 233.30 g/mol, XLogP of 2.28, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,1-benzoxazol-6-yl)-3-cyclopropylthiourea is sourced from PubChem (CID 126210908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).