1-[(4,5-dimethylthiophene-3-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea

C13H19N3O2S2 — CID 4607796

IUPAC1-[(4,5-dimethylthiophene-3-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea
SMILESCc1scc(C(=O)NNC(=S)NCC2CCCO2)c1C
InChIInChI=1S/C13H19N3O2S2/c1-8-9(2)20-7-11(8)12(17)15-16-13(19)14-6-10-4-3-5-18-10/h7,10H,3-6H2,1-2H3,(H,15,17)(H2,14,16,19)
InChIKeyORWHXNOLPCVLAI-UHFFFAOYSA-N
MW313.45 g/mol
LogP1.65
Rot. Bonds3

About 1-[(4,5-dimethylthiophene-3-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea

1-[(4,5-dimethylthiophene-3-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 4607796) has the molecular formula C13H19N3O2S2 and a molecular weight of 313.45 g/mol. Its IUPAC name is 1-[(4,5-dimethylthiophene-3-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[(4,5-dimethylthiophene-3-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea
PubChem CID4607796
Molecular FormulaC13H19N3O2S2
Molecular Weight313.45 g/mol
Exact Mass313.09
IUPAC Name1-[(4,5-dimethylthiophene-3-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea
SMILESCc1scc(C(=O)NNC(=S)NCC2CCCO2)c1C
InChIInChI=1S/C13H19N3O2S2/c1-8-9(2)20-7-11(8)12(17)15-16-13(19)14-6-10-4-3-5-18-10/h7,10H,3-6H2,1-2H3,(H,15,17)(H2,14,16,19)
InChIKeyORWHXNOLPCVLAI-UHFFFAOYSA-N
XLogP1.65
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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
2-[(4,5-dimethyl-3-thienyl)carbonyl]-N-isobutylhydrazinecarbothioamide
CID 1768067
1-Butyl-3-[(4-ethyl-5-methylthiophene-3-carbonyl)amino]thiourea
CID 3594411
1-[(5-Methyl-4-phenylthiophene-3-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea
CID 4607709
1-[(4-Ethyl-5-methylthiophene-3-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea
CID 4607710
1-[(5-Ethylthiophene-3-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea
CID 4607711
1-[(5-Methylthiophene-3-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea
CID 4607795
1-[[5-Methyl-4-(4-methylphenyl)thiophene-3-carbonyl]amino]-3-(oxolan-2-ylmethyl)thiourea
CID 2957234
1-Butyl-3-[[(4,5-dimethyl-3-thiophenyl)-oxomethyl]amino]thiourea
CID 3554999
1-(Oxolan-2-ylmethyl)-3-[(5-propylthiophene-3-carbonyl)amino]thiourea
CID 2956997
4,5-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]thiophene-3-carboxamide
CID 25755227

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethylthiophene-3-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-[(4,5-dimethylthiophene-3-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea (CID 4607796) is 1-[(4,5-dimethylthiophene-3-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[(4,5-dimethylthiophene-3-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[(4,5-dimethylthiophene-3-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea is Cc1scc(C(=O)NNC(=S)NCC2CCCO2)c1C.
What is the InChIKey of 1-[(4,5-dimethylthiophene-3-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is ORWHXNOLPCVLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S2/c1-8-9(2)20-7-11(8)12(17)15-16-13(19)14-6-10-4-3-5-18-10/h7,10H,3-6H2,1-2H3,(H,15,17)(H2,14,16,19).
What are the key properties of 1-[(4,5-dimethylthiophene-3-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea?
1-[(4,5-dimethylthiophene-3-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 313.45 g/mol, XLogP of 1.65, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethylthiophene-3-carbonyl)amino]-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 4607796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).