1-(3-fluoro-4-methylphenyl)-3-[[3-(4-methylphenyl)thiophene-2-carbonyl]amino]thiourea

C20H18FN3OS2 — CID 8560745

IUPAC1-(3-fluoro-4-methylphenyl)-3-[[3-(4-methylphenyl)thiophene-2-carbonyl]amino]thiourea
SMILESCc1ccc(-c2ccsc2C(=O)NNC(=S)Nc2ccc(C)c(F)c2)cc1
InChIInChI=1S/C20H18FN3OS2/c1-12-3-6-14(7-4-12)16-9-10-27-18(16)19(25)23-24-20(26)22-15-8-5-13(2)17(21)11-15/h3-11H,1-2H3,(H,23,25)(H2,22,24,26)
InChIKeyBTTGPHCHPXYZPA-UHFFFAOYSA-N
MW399.52 g/mol
LogP4.80
Rot. Bonds3

About 1-(3-fluoro-4-methylphenyl)-3-[[3-(4-methylphenyl)thiophene-2-carbonyl]amino]thiourea

1-(3-fluoro-4-methylphenyl)-3-[[3-(4-methylphenyl)thiophene-2-carbonyl]amino]thiourea (PubChem CID 8560745) has the molecular formula C20H18FN3OS2 and a molecular weight of 399.52 g/mol. Its IUPAC name is 1-(3-fluoro-4-methylphenyl)-3-[[3-(4-methylphenyl)thiophene-2-carbonyl]amino]thiourea.

Molecular Properties

Compound Name1-(3-fluoro-4-methylphenyl)-3-[[3-(4-methylphenyl)thiophene-2-carbonyl]amino]thiourea
PubChem CID8560745
Molecular FormulaC20H18FN3OS2
Molecular Weight399.52 g/mol
Exact Mass399.09
IUPAC Name1-(3-fluoro-4-methylphenyl)-3-[[3-(4-methylphenyl)thiophene-2-carbonyl]amino]thiourea
SMILESCc1ccc(-c2ccsc2C(=O)NNC(=S)Nc2ccc(C)c(F)c2)cc1
InChIInChI=1S/C20H18FN3OS2/c1-12-3-6-14(7-4-12)16-9-10-27-18(16)19(25)23-24-20(26)22-15-8-5-13(2)17(21)11-15/h3-11H,1-2H3,(H,23,25)(H2,22,24,26)
InChIKeyBTTGPHCHPXYZPA-UHFFFAOYSA-N
XLogP4.80
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 54.80
H-Bond Donors ≤ 53
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

N-[4-fluoro-3-(methanesulfonamido)phenyl]-3-(4-methylphenyl)thiophene-2-carboxamide
CID 112812978
N-(3-fluoro-4-imidazol-1-ylphenyl)-3-(4-methylphenyl)thiophene-2-carboxamide
CID 60557245
N-(2,3-dihydro-1H-inden-5-yl)-3-(4-methylphenyl)thiophene-2-carboxamide
CID 18276754
N-(3-chlorophenyl)-3-(4-methylphenyl)thiophene-2-carboxamide
CID 7668004
1-(3-fluoro-4-methylphenyl)-3-[[2-(4-phenyl-1,3-thiazol-2-yl)acetyl]amino]thiourea
CID 8559731
N-(2-methyl-1,3-benzothiazol-6-yl)-3-(4-methylphenyl)thiophene-2-carboxamide
CID 7669337
N-(5-acetamido-2-methoxyphenyl)-3-(4-methylphenyl)thiophene-2-carboxamide
CID 16563086
N-[3-chloro-4-(cyclopropylcarbamoyl)phenyl]-3-(4-methylphenyl)thiophene-2-carboxamide
CID 55805558
N-(3-cyanophenyl)-3-(4-methylphenyl)thiophene-2-carboxamide
CID 9192526
N-[2-(methylamino)ethyl]-3-(4-methylphenyl)thiophene-2-carboxamide
CID 119500045
1-[[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]amino]-3-(4-methylphenyl)thiourea
CID 11596775
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)thiophene-2-carboxamide
CID 18225324

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methylphenyl)-3-[[3-(4-methylphenyl)thiophene-2-carbonyl]amino]thiourea?
The IUPAC name of 1-(3-fluoro-4-methylphenyl)-3-[[3-(4-methylphenyl)thiophene-2-carbonyl]amino]thiourea (CID 8560745) is 1-(3-fluoro-4-methylphenyl)-3-[[3-(4-methylphenyl)thiophene-2-carbonyl]amino]thiourea.
What is the SMILES notation for 1-(3-fluoro-4-methylphenyl)-3-[[3-(4-methylphenyl)thiophene-2-carbonyl]amino]thiourea?
The canonical SMILES for 1-(3-fluoro-4-methylphenyl)-3-[[3-(4-methylphenyl)thiophene-2-carbonyl]amino]thiourea is Cc1ccc(-c2ccsc2C(=O)NNC(=S)Nc2ccc(C)c(F)c2)cc1.
What is the InChIKey of 1-(3-fluoro-4-methylphenyl)-3-[[3-(4-methylphenyl)thiophene-2-carbonyl]amino]thiourea?
The InChIKey is BTTGPHCHPXYZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3OS2/c1-12-3-6-14(7-4-12)16-9-10-27-18(16)19(25)23-24-20(26)22-15-8-5-13(2)17(21)11-15/h3-11H,1-2H3,(H,23,25)(H2,22,24,26).
What are the key properties of 1-(3-fluoro-4-methylphenyl)-3-[[3-(4-methylphenyl)thiophene-2-carbonyl]amino]thiourea?
1-(3-fluoro-4-methylphenyl)-3-[[3-(4-methylphenyl)thiophene-2-carbonyl]amino]thiourea has a molecular weight of 399.52 g/mol, XLogP of 4.80, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methylphenyl)-3-[[3-(4-methylphenyl)thiophene-2-carbonyl]amino]thiourea is sourced from PubChem (CID 8560745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).