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

C19H17FN4OS2 — CID 8943086

IUPAC1-[(4-fluorophenyl)methyl]-3-[(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)amino]thiourea
SMILESCc1nc(-c2ccccc2)c(C(=O)NNC(=S)NCc2ccc(F)cc2)s1
InChIInChI=1S/C19H17FN4OS2/c1-12-22-16(14-5-3-2-4-6-14)17(27-12)18(25)23-24-19(26)21-11-13-7-9-15(20)10-8-13/h2-10H,11H2,1H3,(H,23,25)(H2,21,24,26)
InChIKeyLPFWREIZMBQLCS-UHFFFAOYSA-N
MW400.50 g/mol
LogP3.57
Rot. Bonds4

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

1-[(4-fluorophenyl)methyl]-3-[(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)amino]thiourea (PubChem CID 8943086) has the molecular formula C19H17FN4OS2 and a molecular weight of 400.50 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-[(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)amino]thiourea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-[(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)amino]thiourea
PubChem CID8943086
Molecular FormulaC19H17FN4OS2
Molecular Weight400.50 g/mol
Exact Mass400.08
IUPAC Name1-[(4-fluorophenyl)methyl]-3-[(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)amino]thiourea
SMILESCc1nc(-c2ccccc2)c(C(=O)NNC(=S)NCc2ccc(F)cc2)s1
InChIInChI=1S/C19H17FN4OS2/c1-12-22-16(14-5-3-2-4-6-14)17(27-12)18(25)23-24-19(26)21-11-13-7-9-15(20)10-8-13/h2-10H,11H2,1H3,(H,23,25)(H2,21,24,26)
InChIKeyLPFWREIZMBQLCS-UHFFFAOYSA-N
XLogP3.57
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.57
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-fluorophenyl)methylamino]-2-oxoethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
CID 8617753
N'-[(2R)-2-(4-fluorophenoxy)propanoyl]-2-methyl-4-phenyl-1,3-thiazole-5-carbohydrazide
CID 9091765
2-methyl-N'-(4-methylbenzoyl)-4-phenyl-1,3-thiazole-5-carbohydrazide
CID 9086784
N-[[4-(diethylsulfamoyl)phenyl]methyl]-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide
CID 24503840
1-[[5-(4-fluorophenyl)thiophene-2-carbonyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 9218538
1-(2-methyl-4-phenyl-1,3-thiazol-5-yl)ethanone
CID 59263615
N-[(benzylcarbamothioylamino)carbamothioyl]-4-fluorobenzamide
CID 142756981
N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-2-methyl-4-phenyl-1,3-thiazole-5-carbohydrazide
CID 24640496
N-(3-aminopropyl)-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide
CID 119404834
1-[(4-fluorophenyl)methyl]-3-[(3-methylbenzo[g][1]benzofuran-2-carbonyl)amino]thiourea
CID 8942283
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
CID 8617500
1-[(4-fluorophenyl)methyl]-3-[(1-phenylpyrazole-4-carbonyl)amino]thiourea
CID 8943196

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)amino]thiourea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)amino]thiourea (CID 8943086) is 1-[(4-fluorophenyl)methyl]-3-[(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)amino]thiourea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-[(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)amino]thiourea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-[(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)amino]thiourea is Cc1nc(-c2ccccc2)c(C(=O)NNC(=S)NCc2ccc(F)cc2)s1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-[(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)amino]thiourea?
The InChIKey is LPFWREIZMBQLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4OS2/c1-12-22-16(14-5-3-2-4-6-14)17(27-12)18(25)23-24-19(26)21-11-13-7-9-15(20)10-8-13/h2-10H,11H2,1H3,(H,23,25)(H2,21,24,26).
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-[(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)amino]thiourea?
1-[(4-fluorophenyl)methyl]-3-[(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)amino]thiourea has a molecular weight of 400.50 g/mol, XLogP of 3.57, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-[(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)amino]thiourea is sourced from PubChem (CID 8943086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).