1-(1,2-benzoxazol-3-yl)-3-propan-2-ylthiourea

C11H13N3OS — CID 15983877

IUPAC1-(1,2-benzoxazol-3-yl)-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)Nc1noc2ccccc12
InChIInChI=1S/C11H13N3OS/c1-7(2)12-11(16)13-10-8-5-3-4-6-9(8)15-14-10/h3-7H,1-2H3,(H2,12,13,14,16)
InChIKeyIVPURUWZAGBVPO-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.52
Rot. Bonds2

About 1-(1,2-benzoxazol-3-yl)-3-propan-2-ylthiourea

1-(1,2-benzoxazol-3-yl)-3-propan-2-ylthiourea (PubChem CID 15983877) has the molecular formula C11H13N3OS and a molecular weight of 235.31 g/mol. Its IUPAC name is 1-(1,2-benzoxazol-3-yl)-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-(1,2-benzoxazol-3-yl)-3-propan-2-ylthiourea
PubChem CID15983877
Molecular FormulaC11H13N3OS
Molecular Weight235.31 g/mol
Exact Mass235.08
IUPAC Name1-(1,2-benzoxazol-3-yl)-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)Nc1noc2ccccc12
InChIInChI=1S/C11H13N3OS/c1-7(2)12-11(16)13-10-8-5-3-4-6-9(8)15-14-10/h3-7H,1-2H3,(H2,12,13,14,16)
InChIKeyIVPURUWZAGBVPO-UHFFFAOYSA-N
XLogP2.52
TPSA50.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.52
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

ethyl 2-(1,2-benzoxazol-3-ylcarbamothioylamino)propanoate
CID 15983624
1-(4-acetylphenyl)-3-(1,2-benzoxazol-3-yl)thiourea
CID 15983490
2-[(5-fluoro-1,2-benzoxazol-3-yl)carbamothioylamino]propanoic acid
CID 160638531
1-(5-methyl-1,2-benzoxazol-3-yl)-3-(2-propan-2-ylphenyl)thiourea
CID 87436027
2-(1,2-benzoxazol-3-ylamino)propanoic acid
CID 69119449
2-[(4-fluoro-1,2-benzoxazol-3-yl)carbamothioylamino]propanoic acid
CID 87541794
1-(1,2-benzoxazol-3-yl)-3-(2-methylphenyl)sulfanylurea
CID 87435497
N-(1-chloropropan-2-yl)-1,2-benzoxazol-3-amine
CID 130501912
2-(1,2-benzoxazol-3-yl)-N-propan-2-ylacetamide
CID 15167155
N-(1,2-benzoxazol-3-yl)-2,3-difluorobenzamide
CID 11988661
3-(1,2-benzoxazol-3-ylamino)-2-methylsulfanylbutan-1-ol
CID 113464432
2-(1,2-benzoxazol-3-ylamino)-2,3-dimethylbutanamide
CID 112738273

Frequently Asked Questions

What is the IUPAC name of 1-(1,2-benzoxazol-3-yl)-3-propan-2-ylthiourea?
The IUPAC name of 1-(1,2-benzoxazol-3-yl)-3-propan-2-ylthiourea (CID 15983877) is 1-(1,2-benzoxazol-3-yl)-3-propan-2-ylthiourea.
What is the SMILES notation for 1-(1,2-benzoxazol-3-yl)-3-propan-2-ylthiourea?
The canonical SMILES for 1-(1,2-benzoxazol-3-yl)-3-propan-2-ylthiourea is CC(C)NC(=S)Nc1noc2ccccc12.
What is the InChIKey of 1-(1,2-benzoxazol-3-yl)-3-propan-2-ylthiourea?
The InChIKey is IVPURUWZAGBVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3OS/c1-7(2)12-11(16)13-10-8-5-3-4-6-9(8)15-14-10/h3-7H,1-2H3,(H2,12,13,14,16).
What are the key properties of 1-(1,2-benzoxazol-3-yl)-3-propan-2-ylthiourea?
1-(1,2-benzoxazol-3-yl)-3-propan-2-ylthiourea has a molecular weight of 235.31 g/mol, XLogP of 2.52, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-benzoxazol-3-yl)-3-propan-2-ylthiourea is sourced from PubChem (CID 15983877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).