1-benzyl-3-(3-chloro-4-fluorophenyl)-1-[(2S)-1-thiophen-2-ylpropan-2-yl]thiourea

C21H20ClFN2S2 — CID 8727597

IUPAC1-benzyl-3-(3-chloro-4-fluorophenyl)-1-[(2S)-1-thiophen-2-ylpropan-2-yl]thiourea
SMILESC[C@@H](Cc1cccs1)N(Cc1ccccc1)C(=S)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C21H20ClFN2S2/c1-15(12-18-8-5-11-27-18)25(14-16-6-3-2-4-7-16)21(26)24-17-9-10-20(23)19(22)13-17/h2-11,13,15H,12,14H2,1H3,(H,24,26)/t15-/m0/s1
InChIKeyQEKUZQLLOOUSFI-HNNXBMFYSA-N
MW418.99 g/mol
LogP6.37
Rot. Bonds6

About 1-benzyl-3-(3-chloro-4-fluorophenyl)-1-[(2S)-1-thiophen-2-ylpropan-2-yl]thiourea

1-benzyl-3-(3-chloro-4-fluorophenyl)-1-[(2S)-1-thiophen-2-ylpropan-2-yl]thiourea (PubChem CID 8727597) has the molecular formula C21H20ClFN2S2 and a molecular weight of 418.99 g/mol. Its IUPAC name is 1-benzyl-3-(3-chloro-4-fluorophenyl)-1-[(2S)-1-thiophen-2-ylpropan-2-yl]thiourea.

Molecular Properties

Compound Name1-benzyl-3-(3-chloro-4-fluorophenyl)-1-[(2S)-1-thiophen-2-ylpropan-2-yl]thiourea
PubChem CID8727597
Molecular FormulaC21H20ClFN2S2
Molecular Weight418.99 g/mol
Exact Mass418.07
IUPAC Name1-benzyl-3-(3-chloro-4-fluorophenyl)-1-[(2S)-1-thiophen-2-ylpropan-2-yl]thiourea
SMILESC[C@@H](Cc1cccs1)N(Cc1ccccc1)C(=S)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C21H20ClFN2S2/c1-15(12-18-8-5-11-27-18)25(14-16-6-3-2-4-7-16)21(26)24-17-9-10-20(23)19(22)13-17/h2-11,13,15H,12,14H2,1H3,(H,24,26)/t15-/m0/s1
InChIKeyQEKUZQLLOOUSFI-HNNXBMFYSA-N
XLogP6.37
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.99
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-3-(3,4-dimethylphenyl)-1-[(2S)-1-thiophen-2-ylpropan-2-yl]thiourea
CID 8658703
1-benzyl-3-(3-chloro-4-fluorophenyl)-1-(1-phenylethyl)thiourea
CID 3247846
1-benzyl-3-(3-methoxyphenyl)-1-[(2S)-1-thiophen-2-ylpropan-2-yl]thiourea
CID 8658709
1-benzyl-3-(2,3-dimethylphenyl)-1-[(2R)-1-thiophen-2-ylpropan-2-yl]thiourea
CID 8658715
1-benzyl-3-(4-chloro-3-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4168237
1-benzyl-3-cyclohexyl-1-[(2R)-1-thiophen-2-ylpropan-2-yl]thiourea
CID 8727561
1-butan-2-yl-1-[(4-chlorophenyl)methyl]-3-phenylthiourea
CID 13018270
1-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-1-[(2R)-1-thiophen-2-ylpropan-2-yl]thiourea
CID 8658573
3-(3-chloro-4-fluorophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-ethylthiourea
CID 8600203
3-(3-chloro-4-methylphenyl)-1-(2-thiophen-2-ylethyl)-1-(thiophen-2-ylmethyl)thiourea
CID 8561785
2-[(3-chloro-4-fluorophenyl)carbamoyl-propan-2-ylamino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide
CID 1028852
N-[(4-chlorophenyl)methyl]-3,3-dimethyl-N-[(2S)-1-thiophen-2-ylpropan-2-yl]butanamide
CID 2370945

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(3-chloro-4-fluorophenyl)-1-[(2S)-1-thiophen-2-ylpropan-2-yl]thiourea?
The IUPAC name of 1-benzyl-3-(3-chloro-4-fluorophenyl)-1-[(2S)-1-thiophen-2-ylpropan-2-yl]thiourea (CID 8727597) is 1-benzyl-3-(3-chloro-4-fluorophenyl)-1-[(2S)-1-thiophen-2-ylpropan-2-yl]thiourea.
What is the SMILES notation for 1-benzyl-3-(3-chloro-4-fluorophenyl)-1-[(2S)-1-thiophen-2-ylpropan-2-yl]thiourea?
The canonical SMILES for 1-benzyl-3-(3-chloro-4-fluorophenyl)-1-[(2S)-1-thiophen-2-ylpropan-2-yl]thiourea is C[C@@H](Cc1cccs1)N(Cc1ccccc1)C(=S)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 1-benzyl-3-(3-chloro-4-fluorophenyl)-1-[(2S)-1-thiophen-2-ylpropan-2-yl]thiourea?
The InChIKey is QEKUZQLLOOUSFI-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H20ClFN2S2/c1-15(12-18-8-5-11-27-18)25(14-16-6-3-2-4-7-16)21(26)24-17-9-10-20(23)19(22)13-17/h2-11,13,15H,12,14H2,1H3,(H,24,26)/t15-/m0/s1.
What are the key properties of 1-benzyl-3-(3-chloro-4-fluorophenyl)-1-[(2S)-1-thiophen-2-ylpropan-2-yl]thiourea?
1-benzyl-3-(3-chloro-4-fluorophenyl)-1-[(2S)-1-thiophen-2-ylpropan-2-yl]thiourea has a molecular weight of 418.99 g/mol, XLogP of 6.37, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(3-chloro-4-fluorophenyl)-1-[(2S)-1-thiophen-2-ylpropan-2-yl]thiourea is sourced from PubChem (CID 8727597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).