1-(3-fluoro-4-methylphenyl)-3-[[2-(4-phenyl-1,3-thiazol-2-yl)acetyl]amino]thiourea

C19H17FN4OS2 — CID 8559731

IUPAC1-(3-fluoro-4-methylphenyl)-3-[[2-(4-phenyl-1,3-thiazol-2-yl)acetyl]amino]thiourea
SMILESCc1ccc(NC(=S)NNC(=O)Cc2nc(-c3ccccc3)cs2)cc1F
InChIInChI=1S/C19H17FN4OS2/c1-12-7-8-14(9-15(12)20)21-19(26)24-23-17(25)10-18-22-16(11-27-18)13-5-3-2-4-6-13/h2-9,11H,10H2,1H3,(H,23,25)(H2,21,24,26)
InChIKeySSRLGEWHXLMXBQ-UHFFFAOYSA-N
MW400.50 g/mol
LogP3.82
Rot. Bonds4

About 1-(3-fluoro-4-methylphenyl)-3-[[2-(4-phenyl-1,3-thiazol-2-yl)acetyl]amino]thiourea

1-(3-fluoro-4-methylphenyl)-3-[[2-(4-phenyl-1,3-thiazol-2-yl)acetyl]amino]thiourea (PubChem CID 8559731) has the molecular formula C19H17FN4OS2 and a molecular weight of 400.50 g/mol. Its IUPAC name is 1-(3-fluoro-4-methylphenyl)-3-[[2-(4-phenyl-1,3-thiazol-2-yl)acetyl]amino]thiourea.

Molecular Properties

Compound Name1-(3-fluoro-4-methylphenyl)-3-[[2-(4-phenyl-1,3-thiazol-2-yl)acetyl]amino]thiourea
PubChem CID8559731
Molecular FormulaC19H17FN4OS2
Molecular Weight400.50 g/mol
Exact Mass400.08
IUPAC Name1-(3-fluoro-4-methylphenyl)-3-[[2-(4-phenyl-1,3-thiazol-2-yl)acetyl]amino]thiourea
SMILESCc1ccc(NC(=S)NNC(=O)Cc2nc(-c3ccccc3)cs2)cc1F
InChIInChI=1S/C19H17FN4OS2/c1-12-7-8-14(9-15(12)20)21-19(26)24-23-17(25)10-18-22-16(11-27-18)13-5-3-2-4-6-13/h2-9,11H,10H2,1H3,(H,23,25)(H2,21,24,26)
InChIKeySSRLGEWHXLMXBQ-UHFFFAOYSA-N
XLogP3.82
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 ≤ 53.82
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

1-(3-methylsulfanylpropyl)-3-[[2-(4-phenyl-1,3-thiazol-2-yl)acetyl]amino]thiourea
CID 8559689
2-[4-(3-fluoro-4-methylphenyl)-1,3-thiazol-2-yl]acetic acid
CID 79020489
N-(3-fluoro-4-methylphenyl)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)acetamide
CID 53168675
N-(2-methylphenyl)-2-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]acetamide
CID 8963676
N-(3-methylphenyl)-2-[4-(4-methylsulfanylphenyl)-1,3-thiazol-2-yl]acetamide
CID 32951588
1-[[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]-3-(3-fluoro-4-methylphenyl)thiourea
CID 8564743
2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 8962915
2-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 8962931
2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide
CID 8963664
2-[4-(3-aminophenyl)-1,3-thiazol-2-yl]-N-(3-methylphenyl)acetamide
CID 82154910
1-(3-fluoro-4-methylphenyl)-3-[[3-(4-methylphenyl)thiophene-2-carbonyl]amino]thiourea
CID 8560745
N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-2-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 8881280

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methylphenyl)-3-[[2-(4-phenyl-1,3-thiazol-2-yl)acetyl]amino]thiourea?
The IUPAC name of 1-(3-fluoro-4-methylphenyl)-3-[[2-(4-phenyl-1,3-thiazol-2-yl)acetyl]amino]thiourea (CID 8559731) is 1-(3-fluoro-4-methylphenyl)-3-[[2-(4-phenyl-1,3-thiazol-2-yl)acetyl]amino]thiourea.
What is the SMILES notation for 1-(3-fluoro-4-methylphenyl)-3-[[2-(4-phenyl-1,3-thiazol-2-yl)acetyl]amino]thiourea?
The canonical SMILES for 1-(3-fluoro-4-methylphenyl)-3-[[2-(4-phenyl-1,3-thiazol-2-yl)acetyl]amino]thiourea is Cc1ccc(NC(=S)NNC(=O)Cc2nc(-c3ccccc3)cs2)cc1F.
What is the InChIKey of 1-(3-fluoro-4-methylphenyl)-3-[[2-(4-phenyl-1,3-thiazol-2-yl)acetyl]amino]thiourea?
The InChIKey is SSRLGEWHXLMXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4OS2/c1-12-7-8-14(9-15(12)20)21-19(26)24-23-17(25)10-18-22-16(11-27-18)13-5-3-2-4-6-13/h2-9,11H,10H2,1H3,(H,23,25)(H2,21,24,26).
What are the key properties of 1-(3-fluoro-4-methylphenyl)-3-[[2-(4-phenyl-1,3-thiazol-2-yl)acetyl]amino]thiourea?
1-(3-fluoro-4-methylphenyl)-3-[[2-(4-phenyl-1,3-thiazol-2-yl)acetyl]amino]thiourea has a molecular weight of 400.50 g/mol, XLogP of 3.82, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methylphenyl)-3-[[2-(4-phenyl-1,3-thiazol-2-yl)acetyl]amino]thiourea is sourced from PubChem (CID 8559731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).