1-butyl-3-[(4-ethyl-5-methylthiophene-3-carbonyl)amino]thiourea

C13H21N3OS2 — CID 3594411

IUPAC1-butyl-3-[(4-ethyl-5-methylthiophene-3-carbonyl)amino]thiourea
SMILESCCCCNC(=S)NNC(=O)c1csc(C)c1CC
InChIInChI=1S/C13H21N3OS2/c1-4-6-7-14-13(18)16-15-12(17)11-8-19-9(3)10(11)5-2/h8H,4-7H2,1-3H3,(H,15,17)(H2,14,16,18)
InChIKeyGRDBFAQRWZTTQG-UHFFFAOYSA-N
MW299.47 g/mol
LogP2.53
Rot. Bonds5

About 1-butyl-3-[(4-ethyl-5-methylthiophene-3-carbonyl)amino]thiourea

1-butyl-3-[(4-ethyl-5-methylthiophene-3-carbonyl)amino]thiourea (PubChem CID 3594411) has the molecular formula C13H21N3OS2 and a molecular weight of 299.47 g/mol. Its IUPAC name is 1-butyl-3-[(4-ethyl-5-methylthiophene-3-carbonyl)amino]thiourea.

Molecular Properties

Compound Name1-butyl-3-[(4-ethyl-5-methylthiophene-3-carbonyl)amino]thiourea
PubChem CID3594411
Molecular FormulaC13H21N3OS2
Molecular Weight299.47 g/mol
Exact Mass299.11
IUPAC Name1-butyl-3-[(4-ethyl-5-methylthiophene-3-carbonyl)amino]thiourea
SMILESCCCCNC(=S)NNC(=O)c1csc(C)c1CC
InChIInChI=1S/C13H21N3OS2/c1-4-6-7-14-13(18)16-15-12(17)11-8-19-9(3)10(11)5-2/h8H,4-7H2,1-3H3,(H,15,17)(H2,14,16,18)
InChIKeyGRDBFAQRWZTTQG-UHFFFAOYSA-N
XLogP2.53
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.47
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-cyclohexyl-2-[(5-isopropyl-3-thienyl)carbonyl]hydrazinecarbothioamide
CID 843013
5-Ethyl-3-thiophenecarboxylic acid 2-[(cyclohexylamino)thioxomethyl]hydrazide
CID 843031
N-cyclohexyl-2-[(3-methyl-2-thienyl)carbonyl]hydrazinecarbothioamide
CID 1231792
1-Cyclohexyl-3-[(4-ethyl-5-methylthiophene-3-carbonyl)amino]thiourea
CID 978025
N-cyclohexyl-2-[(5-methyl-3-thienyl)carbonyl]hydrazinecarbothioamide
CID 1231795
N-propyl-2-(2-thienylcarbonyl)-1-hydrazinecarbothioamide
CID 4419281
1-Benzyl-3-[(5-propylthiophene-3-carbonyl)amino]thiourea
CID 843655
N-benzyl-2-[(5-isopropyl-3-thienyl)carbonyl]hydrazinecarbothioamide
CID 843721
1-Benzyl-3-[(5-ethylthiophene-3-carbonyl)amino]thiourea
CID 843834
N-ethyl-2-[(5-isopropyl-3-thienyl)carbonyl]hydrazinecarbothioamide
CID 1767171
2-[(4-ethyl-5-methyl-3-thienyl)carbonyl]-N-isobutylhydrazinecarbothioamide
CID 1767297
N-allyl-2-[(4-ethyl-5-methyl-3-thienyl)carbonyl]hydrazinecarbothioamide
CID 1767843

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[(4-ethyl-5-methylthiophene-3-carbonyl)amino]thiourea?
The IUPAC name of 1-butyl-3-[(4-ethyl-5-methylthiophene-3-carbonyl)amino]thiourea (CID 3594411) is 1-butyl-3-[(4-ethyl-5-methylthiophene-3-carbonyl)amino]thiourea.
What is the SMILES notation for 1-butyl-3-[(4-ethyl-5-methylthiophene-3-carbonyl)amino]thiourea?
The canonical SMILES for 1-butyl-3-[(4-ethyl-5-methylthiophene-3-carbonyl)amino]thiourea is CCCCNC(=S)NNC(=O)c1csc(C)c1CC.
What is the InChIKey of 1-butyl-3-[(4-ethyl-5-methylthiophene-3-carbonyl)amino]thiourea?
The InChIKey is GRDBFAQRWZTTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS2/c1-4-6-7-14-13(18)16-15-12(17)11-8-19-9(3)10(11)5-2/h8H,4-7H2,1-3H3,(H,15,17)(H2,14,16,18).
What are the key properties of 1-butyl-3-[(4-ethyl-5-methylthiophene-3-carbonyl)amino]thiourea?
1-butyl-3-[(4-ethyl-5-methylthiophene-3-carbonyl)amino]thiourea has a molecular weight of 299.47 g/mol, XLogP of 2.53, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[(4-ethyl-5-methylthiophene-3-carbonyl)amino]thiourea is sourced from PubChem (CID 3594411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).