[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]thiourea

C14H10ClN3OS — CID 50880019

IUPAC[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]thiourea
SMILESNC(=S)Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1
InChIInChI=1S/C14H10ClN3OS/c15-10-6-5-8(17-14(16)20)7-9(10)13-18-11-3-1-2-4-12(11)19-13/h1-7H,(H3,16,17,20)
InChIKeyBZESXQWHUYJUCO-UHFFFAOYSA-N
MW303.77 g/mol
LogP3.80
Rot. Bonds2

About [3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]thiourea

[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]thiourea (PubChem CID 50880019) has the molecular formula C14H10ClN3OS and a molecular weight of 303.77 g/mol. Its IUPAC name is [3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]thiourea.

Molecular Properties

Compound Name[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]thiourea
PubChem CID50880019
Molecular FormulaC14H10ClN3OS
Molecular Weight303.77 g/mol
Exact Mass303.02
IUPAC Name[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]thiourea
SMILESNC(=S)Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1
InChIInChI=1S/C14H10ClN3OS/c15-10-6-5-8(17-14(16)20)7-9(10)13-18-11-3-1-2-4-12(11)19-13/h1-7H,(H3,16,17,20)
InChIKeyBZESXQWHUYJUCO-UHFFFAOYSA-N
XLogP3.80
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.77
LogP ≤ 53.80
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

[2-(2-chlorophenyl)-1,3-benzoxazol-6-yl]thiourea
CID 169357876
N-[[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 4260996
N-[[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]carbamothioyl]-2-methylbenzamide
CID 1139490
N-[[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]carbamothioyl]-3-bromobenzamide
CID 2279174
3-(1,3-benzoxazol-2-yl)-4-chloro-N-prop-2-ynylaniline
CID 142139537
N-[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide
CID 3381249
N-[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]-2-(4-chloro-3,5-dimethylphenoxy)acetamide
CID 23741815
2-(2-chlorophenyl)-1,3-benzoxazole
CID 3014177
N-[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1-benzofuran-2-carboxamide
CID 3124109
N-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]acetamide
CID 17100328
N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-2,2,2-trichloroacetamide
CID 1363966
2-chloro-N-[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]benzamide
CID 4623545

Frequently Asked Questions

What is the IUPAC name of [3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]thiourea?
The IUPAC name of [3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]thiourea (CID 50880019) is [3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]thiourea.
What is the SMILES notation for [3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]thiourea?
The canonical SMILES for [3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]thiourea is NC(=S)Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1.
What is the InChIKey of [3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]thiourea?
The InChIKey is BZESXQWHUYJUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3OS/c15-10-6-5-8(17-14(16)20)7-9(10)13-18-11-3-1-2-4-12(11)19-13/h1-7H,(H3,16,17,20).
What are the key properties of [3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]thiourea?
[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]thiourea has a molecular weight of 303.77 g/mol, XLogP of 3.80, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]thiourea is sourced from PubChem (CID 50880019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).