1-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]-3-(4-fluorophenyl)thiourea

C17H18FN3O2S2 — CID 9469366

IUPAC1-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]-3-(4-fluorophenyl)thiourea
SMILESCc1cc(C(=O)CCC(=O)NNC(=S)Nc2ccc(F)cc2)c(C)s1
InChIInChI=1S/C17H18FN3O2S2/c1-10-9-14(11(2)25-10)15(22)7-8-16(23)20-21-17(24)19-13-5-3-12(18)4-6-13/h3-6,9H,7-8H2,1-2H3,(H,20,23)(H2,19,21,24)
InChIKeyGYHZLYPERZEQHM-UHFFFAOYSA-N
MW379.48 g/mol
LogP3.48
Rot. Bonds5

About 1-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]-3-(4-fluorophenyl)thiourea

1-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]-3-(4-fluorophenyl)thiourea (PubChem CID 9469366) has the molecular formula C17H18FN3O2S2 and a molecular weight of 379.48 g/mol. Its IUPAC name is 1-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]-3-(4-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]-3-(4-fluorophenyl)thiourea
PubChem CID9469366
Molecular FormulaC17H18FN3O2S2
Molecular Weight379.48 g/mol
Exact Mass379.08
IUPAC Name1-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]-3-(4-fluorophenyl)thiourea
SMILESCc1cc(C(=O)CCC(=O)NNC(=S)Nc2ccc(F)cc2)c(C)s1
InChIInChI=1S/C17H18FN3O2S2/c1-10-9-14(11(2)25-10)15(22)7-8-16(23)20-21-17(24)19-13-5-3-12(18)4-6-13/h3-6,9H,7-8H2,1-2H3,(H,20,23)(H2,19,21,24)
InChIKeyGYHZLYPERZEQHM-UHFFFAOYSA-N
XLogP3.48
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 53.48
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

4-(2,5-dimethylthiophen-3-yl)-N-(4-fluorophenyl)-4-oxobutanamide
CID 9416232
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 7399958
4-(2,5-dimethylthiophen-3-yl)-4-oxo-N-(4-phenylphenyl)butanamide
CID 7969004
N-[4-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]phenyl]-3-methylbutanamide
CID 33031537
4-(2,5-dimethylthiophen-3-yl)-4-oxo-N-pyridin-4-ylbutanamide
CID 27700487
1-(4-fluorophenyl)-3-[[4-oxo-4-(4-pentylphenyl)butanoyl]amino]thiourea
CID 9469515
N-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide
CID 55949740
4-(2,5-dimethylthiophen-3-yl)-N'-[2-(2-ethoxyphenoxy)acetyl]-4-oxobutanehydrazide
CID 24635830
N-(3,5-dimethoxyphenyl)-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide
CID 17426438
1-(4-fluorophenyl)-3-[[2-[2-[(4-fluorophenyl)carbamothioyl]hydrazinyl]-2-oxoacetyl]amino]thiourea
CID 18270236
1-(4-fluorophenyl)-3-[[2-(4-methylphenoxy)acetyl]amino]thiourea
CID 968555
1-(4-fluorophenyl)-3-[3-(2-fluorophenyl)propanoylamino]thiourea
CID 9427864

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]-3-(4-fluorophenyl)thiourea?
The IUPAC name of 1-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]-3-(4-fluorophenyl)thiourea (CID 9469366) is 1-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]-3-(4-fluorophenyl)thiourea.
What is the SMILES notation for 1-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]-3-(4-fluorophenyl)thiourea?
The canonical SMILES for 1-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]-3-(4-fluorophenyl)thiourea is Cc1cc(C(=O)CCC(=O)NNC(=S)Nc2ccc(F)cc2)c(C)s1.
What is the InChIKey of 1-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]-3-(4-fluorophenyl)thiourea?
The InChIKey is GYHZLYPERZEQHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O2S2/c1-10-9-14(11(2)25-10)15(22)7-8-16(23)20-21-17(24)19-13-5-3-12(18)4-6-13/h3-6,9H,7-8H2,1-2H3,(H,20,23)(H2,19,21,24).
What are the key properties of 1-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]-3-(4-fluorophenyl)thiourea?
1-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]-3-(4-fluorophenyl)thiourea has a molecular weight of 379.48 g/mol, XLogP of 3.48, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]-3-(4-fluorophenyl)thiourea is sourced from PubChem (CID 9469366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).