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

C16H19N3OS2 — CID 22299503

IUPAC1-(2,5-dimethylphenyl)-1-[(4,5-dimethylthiophene-3-carbonyl)amino]thiourea
SMILESCc1ccc(C)c(N(NC(=O)c2csc(C)c2C)C(N)=S)c1
InChIInChI=1S/C16H19N3OS2/c1-9-5-6-10(2)14(7-9)19(16(17)21)18-15(20)13-8-22-12(4)11(13)3/h5-8H,1-4H3,(H2,17,21)(H,18,20)
InChIKeyWYQBMKDPBOZMBV-UHFFFAOYSA-N
MW333.48 g/mol
LogP3.38
Rot. Bonds2

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

1-(2,5-dimethylphenyl)-1-[(4,5-dimethylthiophene-3-carbonyl)amino]thiourea (PubChem CID 22299503) has the molecular formula C16H19N3OS2 and a molecular weight of 333.48 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-1-[(4,5-dimethylthiophene-3-carbonyl)amino]thiourea.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-1-[(4,5-dimethylthiophene-3-carbonyl)amino]thiourea
PubChem CID22299503
Molecular FormulaC16H19N3OS2
Molecular Weight333.48 g/mol
Exact Mass333.10
IUPAC Name1-(2,5-dimethylphenyl)-1-[(4,5-dimethylthiophene-3-carbonyl)amino]thiourea
SMILESCc1ccc(C)c(N(NC(=O)c2csc(C)c2C)C(N)=S)c1
InChIInChI=1S/C16H19N3OS2/c1-9-5-6-10(2)14(7-9)19(16(17)21)18-15(20)13-8-22-12(4)11(13)3/h5-8H,1-4H3,(H2,17,21)(H,18,20)
InChIKeyWYQBMKDPBOZMBV-UHFFFAOYSA-N
XLogP3.38
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 53.38
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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Related Compounds

1-(2,5-dimethylphenyl)-1-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]thiourea
CID 21157583
1-[(4-ethyl-5-methylthiophene-3-carbonyl)amino]-1-(3-methylphenyl)thiourea
CID 22306071
1-(2-methylphenyl)-1-[(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]thiourea
CID 21157505
1-amino-1-(2,5-dimethylphenyl)thiourea
CID 20847893
1-[(5-ethylthiophene-3-carbonyl)amino]-1-(3-methylphenyl)thiourea
CID 22299507
4,5-dimethyl-N-(2-methylphenyl)thiophene-3-carboxamide
CID 84554418
N-(2-acetamidoethyl)-4,5-dimethylthiophene-3-carboxamide
CID 84557984
1-(1-benzothiophene-3-carbonylamino)-1-ethylthiourea
CID 22301185
1-(3-methylphenyl)-1-[(2-phenylquinoline-4-carbonyl)amino]thiourea
CID 21148811
3-amino-1-(2,5-dimethylphenyl)-1-methylurea
CID 115192449
N-(3-amino-3-sulfanylidenepropyl)-2,5-dimethylbenzamide
CID 62668180
2-(2,5-dimethylphenyl)-1,3-thiazole-4-carboxamide
CID 116891955

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-1-[(4,5-dimethylthiophene-3-carbonyl)amino]thiourea?
The IUPAC name of 1-(2,5-dimethylphenyl)-1-[(4,5-dimethylthiophene-3-carbonyl)amino]thiourea (CID 22299503) is 1-(2,5-dimethylphenyl)-1-[(4,5-dimethylthiophene-3-carbonyl)amino]thiourea.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-1-[(4,5-dimethylthiophene-3-carbonyl)amino]thiourea?
The canonical SMILES for 1-(2,5-dimethylphenyl)-1-[(4,5-dimethylthiophene-3-carbonyl)amino]thiourea is Cc1ccc(C)c(N(NC(=O)c2csc(C)c2C)C(N)=S)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-1-[(4,5-dimethylthiophene-3-carbonyl)amino]thiourea?
The InChIKey is WYQBMKDPBOZMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS2/c1-9-5-6-10(2)14(7-9)19(16(17)21)18-15(20)13-8-22-12(4)11(13)3/h5-8H,1-4H3,(H2,17,21)(H,18,20).
What are the key properties of 1-(2,5-dimethylphenyl)-1-[(4,5-dimethylthiophene-3-carbonyl)amino]thiourea?
1-(2,5-dimethylphenyl)-1-[(4,5-dimethylthiophene-3-carbonyl)amino]thiourea has a molecular weight of 333.48 g/mol, XLogP of 3.38, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-1-[(4,5-dimethylthiophene-3-carbonyl)amino]thiourea is sourced from PubChem (CID 22299503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).