1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(R)-(3-methylphenyl)-phenylmethyl]thiourea

C22H18ClF3N2S — CID 100727004

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(R)-(3-methylphenyl)-phenylmethyl]thiourea
SMILESCc1cccc([C@H](NC(=S)Nc2ccc(Cl)c(C(F)(F)F)c2)c2ccccc2)c1
InChIInChI=1S/C22H18ClF3N2S/c1-14-6-5-9-16(12-14)20(15-7-3-2-4-8-15)28-21(29)27-17-10-11-19(23)18(13-17)22(24,25)26/h2-13,20H,1H3,(H2,27,28,29)/t20-/m1/s1
InChIKeyPIZUVHHZCCUBEA-HXUWFJFHSA-N
MW434.91 g/mol
LogP6.74
Rot. Bonds4

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(R)-(3-methylphenyl)-phenylmethyl]thiourea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(R)-(3-methylphenyl)-phenylmethyl]thiourea (PubChem CID 100727004) has the molecular formula C22H18ClF3N2S and a molecular weight of 434.91 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(R)-(3-methylphenyl)-phenylmethyl]thiourea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(R)-(3-methylphenyl)-phenylmethyl]thiourea
PubChem CID100727004
Molecular FormulaC22H18ClF3N2S
Molecular Weight434.91 g/mol
Exact Mass434.08
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(R)-(3-methylphenyl)-phenylmethyl]thiourea
SMILESCc1cccc([C@H](NC(=S)Nc2ccc(Cl)c(C(F)(F)F)c2)c2ccccc2)c1
InChIInChI=1S/C22H18ClF3N2S/c1-14-6-5-9-16(12-14)20(15-7-3-2-4-8-15)28-21(29)27-17-10-11-19(23)18(13-17)22(24,25)26/h2-13,20H,1H3,(H2,27,28,29)/t20-/m1/s1
InChIKeyPIZUVHHZCCUBEA-HXUWFJFHSA-N
XLogP6.74
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.91
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(S)-(4-methylphenyl)-phenylmethyl]thiourea
CID 100660449
1-(3-chloro-4-fluorophenyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea
CID 133216290
1-(3-chloro-4-methylphenyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea
CID 133216282
1-(3-methylphenyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea
CID 133216260
1-[(S)-(3-methylphenyl)-phenylmethyl]-3-phenylthiourea
CID 100726368
1-benzhydryl-3-(3-methylphenyl)thiourea
CID 19651934
1-(3-bromophenyl)-3-[(S)-(3-methylphenyl)-phenylmethyl]thiourea
CID 100726609
1-benzhydryl-3-(3,4-dichlorophenyl)thiourea
CID 4116279
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1S)-1-(2,5-dimethylphenyl)ethyl]thiourea
CID 100670154
N'-benzhydryl-N-[4-chloro-3-(trifluoromethyl)phenyl]oxamide
CID 108507995
1,3-bis[4-chloro-3-(trifluoromethyl)phenyl]thiourea
CID 4763346
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(S)-(3-methylphenyl)-phenylmethyl]thiourea
CID 100727132

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(R)-(3-methylphenyl)-phenylmethyl]thiourea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(R)-(3-methylphenyl)-phenylmethyl]thiourea (CID 100727004) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(R)-(3-methylphenyl)-phenylmethyl]thiourea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(R)-(3-methylphenyl)-phenylmethyl]thiourea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(R)-(3-methylphenyl)-phenylmethyl]thiourea is Cc1cccc([C@H](NC(=S)Nc2ccc(Cl)c(C(F)(F)F)c2)c2ccccc2)c1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(R)-(3-methylphenyl)-phenylmethyl]thiourea?
The InChIKey is PIZUVHHZCCUBEA-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H18ClF3N2S/c1-14-6-5-9-16(12-14)20(15-7-3-2-4-8-15)28-21(29)27-17-10-11-19(23)18(13-17)22(24,25)26/h2-13,20H,1H3,(H2,27,28,29)/t20-/m1/s1.
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(R)-(3-methylphenyl)-phenylmethyl]thiourea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(R)-(3-methylphenyl)-phenylmethyl]thiourea has a molecular weight of 434.91 g/mol, XLogP of 6.74, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(R)-(3-methylphenyl)-phenylmethyl]thiourea is sourced from PubChem (CID 100727004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).