1-[(3-cyanobenzoyl)amino]-3-ethylthiourea

C11H12N4OS — CID 7977611

IUPAC1-[(3-cyanobenzoyl)amino]-3-ethylthiourea
SMILESCCNC(=S)NNC(=O)c1cccc(C#N)c1
InChIInChI=1S/C11H12N4OS/c1-2-13-11(17)15-14-10(16)9-5-3-4-8(6-9)7-12/h3-6H,2H2,1H3,(H,14,16)(H2,13,15,17)
InChIKeyPLWBYISHNZOOEN-UHFFFAOYSA-N
MW248.31 g/mol
LogP0.69
Rot. Bonds2

About 1-[(3-cyanobenzoyl)amino]-3-ethylthiourea

1-[(3-cyanobenzoyl)amino]-3-ethylthiourea (PubChem CID 7977611) has the molecular formula C11H12N4OS and a molecular weight of 248.31 g/mol. Its IUPAC name is 1-[(3-cyanobenzoyl)amino]-3-ethylthiourea.

Molecular Properties

Compound Name1-[(3-cyanobenzoyl)amino]-3-ethylthiourea
PubChem CID7977611
Molecular FormulaC11H12N4OS
Molecular Weight248.31 g/mol
Exact Mass248.07
IUPAC Name1-[(3-cyanobenzoyl)amino]-3-ethylthiourea
SMILESCCNC(=S)NNC(=O)c1cccc(C#N)c1
InChIInChI=1S/C11H12N4OS/c1-2-13-11(17)15-14-10(16)9-5-3-4-8(6-9)7-12/h3-6H,2H2,1H3,(H,14,16)(H2,13,15,17)
InChIKeyPLWBYISHNZOOEN-UHFFFAOYSA-N
XLogP0.69
TPSA76.95 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-tert-butyl-3-[(3-cyanobenzoyl)amino]thiourea
CID 9425663
1-[(3-chlorobenzoyl)amino]-3-ethylthiourea
CID 4029166
ethyl 2-[2-(3-cyanobenzoyl)hydrazinyl]-2-oxoacetate
CID 129246974
3-cyano-N-(2-methoxyethyl)benzamide
CID 24698142
1-[(3-cyanobenzoyl)amino]-3-(2-fluorophenyl)thiourea
CID 9468862
3-cyano-N-(2-ethoxyethyl)benzamide
CID 43591437
3-cyano-N-(2-oxopropyl)benzamide
CID 64997343
N-[2-(carbamoylamino)ethyl]-3-cyanobenzamide
CID 78993904
1-[[3-[(4-cyanophenoxy)methyl]benzoyl]amino]-3-(3-ethoxypropyl)thiourea
CID 19581728
3-cyano-N-(2-ethoxypropyl)benzamide
CID 113241599
N'-(3-cyanobenzoyl)-3-methoxy-4-propoxybenzohydrazide
CID 9440251
3-cyano-N-[2-(ethylamino)-2-oxoethyl]-N-methylbenzamide
CID 61149660

Frequently Asked Questions

What is the IUPAC name of 1-[(3-cyanobenzoyl)amino]-3-ethylthiourea?
The IUPAC name of 1-[(3-cyanobenzoyl)amino]-3-ethylthiourea (CID 7977611) is 1-[(3-cyanobenzoyl)amino]-3-ethylthiourea.
What is the SMILES notation for 1-[(3-cyanobenzoyl)amino]-3-ethylthiourea?
The canonical SMILES for 1-[(3-cyanobenzoyl)amino]-3-ethylthiourea is CCNC(=S)NNC(=O)c1cccc(C#N)c1.
What is the InChIKey of 1-[(3-cyanobenzoyl)amino]-3-ethylthiourea?
The InChIKey is PLWBYISHNZOOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4OS/c1-2-13-11(17)15-14-10(16)9-5-3-4-8(6-9)7-12/h3-6H,2H2,1H3,(H,14,16)(H2,13,15,17).
What are the key properties of 1-[(3-cyanobenzoyl)amino]-3-ethylthiourea?
1-[(3-cyanobenzoyl)amino]-3-ethylthiourea has a molecular weight of 248.31 g/mol, XLogP of 0.69, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-cyanobenzoyl)amino]-3-ethylthiourea is sourced from PubChem (CID 7977611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).