1-(2,5-dimethylphenyl)-3-[(5-propan-2-ylthiophene-3-carbonyl)amino]thiourea

C17H21N3OS2 — CID 843881

IUPAC1-(2,5-dimethylphenyl)-3-[(5-propan-2-ylthiophene-3-carbonyl)amino]thiourea
SMILESCc1ccc(C)c(NC(=S)NNC(=O)c2csc(C(C)C)c2)c1
InChIInChI=1S/C17H21N3OS2/c1-10(2)15-8-13(9-23-15)16(21)19-20-17(22)18-14-7-11(3)5-6-12(14)4/h5-10H,1-4H3,(H,19,21)(H2,18,20,22)
InChIKeyIMSMDKMTNZYYLM-UHFFFAOYSA-N
MW347.51 g/mol
LogP4.12
Rot. Bonds3

About 1-(2,5-dimethylphenyl)-3-[(5-propan-2-ylthiophene-3-carbonyl)amino]thiourea

1-(2,5-dimethylphenyl)-3-[(5-propan-2-ylthiophene-3-carbonyl)amino]thiourea (PubChem CID 843881) has the molecular formula C17H21N3OS2 and a molecular weight of 347.51 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-3-[(5-propan-2-ylthiophene-3-carbonyl)amino]thiourea.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-3-[(5-propan-2-ylthiophene-3-carbonyl)amino]thiourea
PubChem CID843881
Molecular FormulaC17H21N3OS2
Molecular Weight347.51 g/mol
Exact Mass347.11
IUPAC Name1-(2,5-dimethylphenyl)-3-[(5-propan-2-ylthiophene-3-carbonyl)amino]thiourea
SMILESCc1ccc(C)c(NC(=S)NNC(=O)c2csc(C(C)C)c2)c1
InChIInChI=1S/C17H21N3OS2/c1-10(2)15-8-13(9-23-15)16(21)19-20-17(22)18-14-7-11(3)5-6-12(14)4/h5-10H,1-4H3,(H,19,21)(H2,18,20,22)
InChIKeyIMSMDKMTNZYYLM-UHFFFAOYSA-N
XLogP4.12
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.51
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_C(9)', '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

1-(2-methylpropyl)-3-[(5-propan-2-ylthiophene-3-carbonyl)amino]thiourea
CID 4284157
1-(2,5-dimethylphenyl)-3-[(4-methoxybenzoyl)amino]thiourea
CID 8001075
1-(2,5-dimethylphenyl)-3-[(3,4,5-triethoxybenzoyl)amino]thiourea
CID 1494458
1-[(2,4-dimethylbenzoyl)amino]-3-(2-methylphenyl)thiourea
CID 8616409
1-(2,5-dimethylphenyl)-3-[[2-(4-methylphenyl)sulfanylacetyl]amino]thiourea
CID 8682794
1-(2,5-dimethylphenyl)-3-[[(2S)-2-(2-fluorophenoxy)propanoyl]amino]thiourea
CID 8679668
1-[(5-methylthiophene-3-carbonyl)amino]-3-naphthalen-1-ylthiourea
CID 17373493
N-(2,5-dimethylphenyl)-5-(3-hydroxyprop-1-ynyl)thiophene-3-carboxamide
CID 79696672
1-[[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]-3-(2,5-dimethylphenyl)thiourea
CID 8564684
1-(2,5-dimethylphenyl)-3-[(1R)-2-methyl-1-(2-methylphenyl)propyl]thiourea
CID 100745564
4-chloro-N-[(2,5-dimethylphenyl)carbamothioyl]benzamide
CID 875189
4-bromo-N-[(2,5-dimethylphenyl)carbamothioyl]benzamide
CID 1338111

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-3-[(5-propan-2-ylthiophene-3-carbonyl)amino]thiourea?
The IUPAC name of 1-(2,5-dimethylphenyl)-3-[(5-propan-2-ylthiophene-3-carbonyl)amino]thiourea (CID 843881) is 1-(2,5-dimethylphenyl)-3-[(5-propan-2-ylthiophene-3-carbonyl)amino]thiourea.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-3-[(5-propan-2-ylthiophene-3-carbonyl)amino]thiourea?
The canonical SMILES for 1-(2,5-dimethylphenyl)-3-[(5-propan-2-ylthiophene-3-carbonyl)amino]thiourea is Cc1ccc(C)c(NC(=S)NNC(=O)c2csc(C(C)C)c2)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-3-[(5-propan-2-ylthiophene-3-carbonyl)amino]thiourea?
The InChIKey is IMSMDKMTNZYYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3OS2/c1-10(2)15-8-13(9-23-15)16(21)19-20-17(22)18-14-7-11(3)5-6-12(14)4/h5-10H,1-4H3,(H,19,21)(H2,18,20,22).
What are the key properties of 1-(2,5-dimethylphenyl)-3-[(5-propan-2-ylthiophene-3-carbonyl)amino]thiourea?
1-(2,5-dimethylphenyl)-3-[(5-propan-2-ylthiophene-3-carbonyl)amino]thiourea has a molecular weight of 347.51 g/mol, XLogP of 4.12, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-3-[(5-propan-2-ylthiophene-3-carbonyl)amino]thiourea is sourced from PubChem (CID 843881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).