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

C12H19N3OS2 — CID 22301209

IUPAC1-[(4,5-dimethylthiophene-3-carbonyl)amino]-1-(2-methylpropyl)thiourea
SMILESCc1scc(C(=O)NN(CC(C)C)C(N)=S)c1C
InChIInChI=1S/C12H19N3OS2/c1-7(2)5-15(12(13)17)14-11(16)10-6-18-9(4)8(10)3/h6-7H,5H2,1-4H3,(H2,13,17)(H,14,16)
InChIKeyCWQGFPRFPPDZMO-UHFFFAOYSA-N
MW285.44 g/mol
LogP2.21
Rot. Bonds3

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

1-[(4,5-dimethylthiophene-3-carbonyl)amino]-1-(2-methylpropyl)thiourea (PubChem CID 22301209) has the molecular formula C12H19N3OS2 and a molecular weight of 285.44 g/mol. Its IUPAC name is 1-[(4,5-dimethylthiophene-3-carbonyl)amino]-1-(2-methylpropyl)thiourea.

Molecular Properties

Compound Name1-[(4,5-dimethylthiophene-3-carbonyl)amino]-1-(2-methylpropyl)thiourea
PubChem CID22301209
Molecular FormulaC12H19N3OS2
Molecular Weight285.44 g/mol
Exact Mass285.10
IUPAC Name1-[(4,5-dimethylthiophene-3-carbonyl)amino]-1-(2-methylpropyl)thiourea
SMILESCc1scc(C(=O)NN(CC(C)C)C(N)=S)c1C
InChIInChI=1S/C12H19N3OS2/c1-7(2)5-15(12(13)17)14-11(16)10-6-18-9(4)8(10)3/h6-7H,5H2,1-4H3,(H2,13,17)(H,14,16)
InChIKeyCWQGFPRFPPDZMO-UHFFFAOYSA-N
XLogP2.21
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.44
LogP ≤ 52.21
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethylthiophene-3-carbonyl)amino]-1-(2-methylpropyl)thiourea?
The IUPAC name of 1-[(4,5-dimethylthiophene-3-carbonyl)amino]-1-(2-methylpropyl)thiourea (CID 22301209) is 1-[(4,5-dimethylthiophene-3-carbonyl)amino]-1-(2-methylpropyl)thiourea.
What is the SMILES notation for 1-[(4,5-dimethylthiophene-3-carbonyl)amino]-1-(2-methylpropyl)thiourea?
The canonical SMILES for 1-[(4,5-dimethylthiophene-3-carbonyl)amino]-1-(2-methylpropyl)thiourea is Cc1scc(C(=O)NN(CC(C)C)C(N)=S)c1C.
What is the InChIKey of 1-[(4,5-dimethylthiophene-3-carbonyl)amino]-1-(2-methylpropyl)thiourea?
The InChIKey is CWQGFPRFPPDZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS2/c1-7(2)5-15(12(13)17)14-11(16)10-6-18-9(4)8(10)3/h6-7H,5H2,1-4H3,(H2,13,17)(H,14,16).
What are the key properties of 1-[(4,5-dimethylthiophene-3-carbonyl)amino]-1-(2-methylpropyl)thiourea?
1-[(4,5-dimethylthiophene-3-carbonyl)amino]-1-(2-methylpropyl)thiourea has a molecular weight of 285.44 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethylthiophene-3-carbonyl)amino]-1-(2-methylpropyl)thiourea is sourced from PubChem (CID 22301209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).