1-(4-fluorophenyl)-3-[(4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carbonyl)amino]thiourea

C16H13FN4OS3 — CID 9085390

IUPAC1-(4-fluorophenyl)-3-[(4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carbonyl)amino]thiourea
SMILESCc1nc(-c2ccsc2)sc1C(=O)NNC(=S)Nc1ccc(F)cc1
InChIInChI=1S/C16H13FN4OS3/c1-9-13(25-15(18-9)10-6-7-24-8-10)14(22)20-21-16(23)19-12-4-2-11(17)3-5-12/h2-8H,1H3,(H,20,22)(H2,19,21,23)
InChIKeyZLAFGKQQBPJPTI-UHFFFAOYSA-N
MW392.51 g/mol
LogP3.95
Rot. Bonds3

About 1-(4-fluorophenyl)-3-[(4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carbonyl)amino]thiourea

1-(4-fluorophenyl)-3-[(4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carbonyl)amino]thiourea (PubChem CID 9085390) has the molecular formula C16H13FN4OS3 and a molecular weight of 392.51 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[(4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carbonyl)amino]thiourea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[(4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carbonyl)amino]thiourea
PubChem CID9085390
Molecular FormulaC16H13FN4OS3
Molecular Weight392.51 g/mol
Exact Mass392.02
IUPAC Name1-(4-fluorophenyl)-3-[(4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carbonyl)amino]thiourea
SMILESCc1nc(-c2ccsc2)sc1C(=O)NNC(=S)Nc1ccc(F)cc1
InChIInChI=1S/C16H13FN4OS3/c1-9-13(25-15(18-9)10-6-7-24-8-10)14(22)20-21-16(23)19-12-4-2-11(17)3-5-12/h2-8H,1H3,(H,20,22)(H2,19,21,23)
InChIKeyZLAFGKQQBPJPTI-UHFFFAOYSA-N
XLogP3.95
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

4-methyl-N-phenyl-2-thiophen-3-yl-1,3-thiazole-5-carboxamide
CID 8871070
1-[[2-(4-bromophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-phenylthiourea
CID 71518917
N-(3,5-dimethylphenyl)-4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxamide
CID 17497475
N-[4-(carbamoylamino)phenyl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 33153477
[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxylate
CID 46544820
N-cyano-4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxamide
CID 79194223
N-(4-carbamoyl-3-chlorophenyl)-4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxamide
CID 39170277
N-(3-acetylphenyl)-4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxamide
CID 9078887
2-(4-fluorophenyl)-4-methyl-N'-[2-(4-methylanilino)acetyl]-1,3-thiazole-5-carbohydrazide
CID 55439179
N-(4-cyclopentylsulfonylphenyl)-4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxamide
CID 39177524
N-[(2R)-1-hydroxybutan-2-yl]-4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxamide
CID 103920340
N'-(4-ethoxybenzoyl)-4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carbohydrazide
CID 9086489

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[(4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carbonyl)amino]thiourea?
The IUPAC name of 1-(4-fluorophenyl)-3-[(4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carbonyl)amino]thiourea (CID 9085390) is 1-(4-fluorophenyl)-3-[(4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carbonyl)amino]thiourea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[(4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carbonyl)amino]thiourea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[(4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carbonyl)amino]thiourea is Cc1nc(-c2ccsc2)sc1C(=O)NNC(=S)Nc1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[(4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carbonyl)amino]thiourea?
The InChIKey is ZLAFGKQQBPJPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4OS3/c1-9-13(25-15(18-9)10-6-7-24-8-10)14(22)20-21-16(23)19-12-4-2-11(17)3-5-12/h2-8H,1H3,(H,20,22)(H2,19,21,23).
What are the key properties of 1-(4-fluorophenyl)-3-[(4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carbonyl)amino]thiourea?
1-(4-fluorophenyl)-3-[(4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carbonyl)amino]thiourea has a molecular weight of 392.51 g/mol, XLogP of 3.95, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[(4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carbonyl)amino]thiourea is sourced from PubChem (CID 9085390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).