(2-ethyl-1,3-benzoxazol-4-yl)thiourea

C10H11N3OS — CID 169356447

IUPAC(2-ethyl-1,3-benzoxazol-4-yl)thiourea
SMILESCCc1nc2c(NC(N)=S)cccc2o1
InChIInChI=1S/C10H11N3OS/c1-2-8-13-9-6(12-10(11)15)4-3-5-7(9)14-8/h3-5H,2H2,1H3,(H3,11,12,15)
InChIKeyFYWHMCFYHDQQAX-UHFFFAOYSA-N
MW221.28 g/mol
LogP2.05
Rot. Bonds2

About (2-ethyl-1,3-benzoxazol-4-yl)thiourea

(2-ethyl-1,3-benzoxazol-4-yl)thiourea (PubChem CID 169356447) has the molecular formula C10H11N3OS and a molecular weight of 221.28 g/mol. Its IUPAC name is (2-ethyl-1,3-benzoxazol-4-yl)thiourea.

Molecular Properties

Compound Name(2-ethyl-1,3-benzoxazol-4-yl)thiourea
PubChem CID169356447
Molecular FormulaC10H11N3OS
Molecular Weight221.28 g/mol
Exact Mass221.06
IUPAC Name(2-ethyl-1,3-benzoxazol-4-yl)thiourea
SMILESCCc1nc2c(NC(N)=S)cccc2o1
InChIInChI=1S/C10H11N3OS/c1-2-8-13-9-6(12-10(11)15)4-3-5-7(9)14-8/h3-5H,2H2,1H3,(H3,11,12,15)
InChIKeyFYWHMCFYHDQQAX-UHFFFAOYSA-N
XLogP2.05
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 52.05
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

methyl 2-ethyl-1,3-benzoxazole-4-carboxylate
CID 59625681
2-ethyl-1,3-benzoxazole-4-carbonitrile
CID 130769344
4-butyl-2-ethyl-1,3-benzoxazole
CID 174743684
2-bromo-1-(2-ethyl-1,3-benzoxazol-4-yl)ethanone
CID 131465085
[2-(carbamothioylamino)phenyl]thiourea
CID 21412484
2-(diethylaminomethyl)-1,3-benzoxazole-4-carboxamide
CID 143625797
N-[(4-methoxy-1,3-benzoxazol-2-yl)methyl]ethanamine
CID 114764916
N-(2-chloro-1,3-benzoxazol-4-yl)acetamide
CID 82394758
[5-(carbamothioylamino)naphthalen-1-yl]thiourea
CID 102223311
2-ethyl-1,3-benzoxazole
CID 23239
methyl 2-(4-amino-1,3-benzoxazol-2-yl)acetate
CID 131332888
7-bromo-2-ethyl-4-methoxy-1,3-benzoxazole;2-ethyl-4-methoxy-1,3-benzoxazole
CID 159907783

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-1,3-benzoxazol-4-yl)thiourea?
The IUPAC name of (2-ethyl-1,3-benzoxazol-4-yl)thiourea (CID 169356447) is (2-ethyl-1,3-benzoxazol-4-yl)thiourea.
What is the SMILES notation for (2-ethyl-1,3-benzoxazol-4-yl)thiourea?
The canonical SMILES for (2-ethyl-1,3-benzoxazol-4-yl)thiourea is CCc1nc2c(NC(N)=S)cccc2o1.
What is the InChIKey of (2-ethyl-1,3-benzoxazol-4-yl)thiourea?
The InChIKey is FYWHMCFYHDQQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3OS/c1-2-8-13-9-6(12-10(11)15)4-3-5-7(9)14-8/h3-5H,2H2,1H3,(H3,11,12,15).
What are the key properties of (2-ethyl-1,3-benzoxazol-4-yl)thiourea?
(2-ethyl-1,3-benzoxazol-4-yl)thiourea has a molecular weight of 221.28 g/mol, XLogP of 2.05, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-1,3-benzoxazol-4-yl)thiourea is sourced from PubChem (CID 169356447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).