1-(3-bromophenyl)-3-[(S)-(3-methylphenyl)-phenylmethyl]thiourea

C21H19BrN2S — CID 100726609

IUPAC1-(3-bromophenyl)-3-[(S)-(3-methylphenyl)-phenylmethyl]thiourea
SMILESCc1cccc([C@@H](NC(=S)Nc2cccc(Br)c2)c2ccccc2)c1
InChIInChI=1S/C21H19BrN2S/c1-15-7-5-10-17(13-15)20(16-8-3-2-4-9-16)24-21(25)23-19-12-6-11-18(22)14-19/h2-14,20H,1H3,(H2,23,24,25)/t20-/m0/s1
InChIKeyQKYDKKIKKFGHMG-FQEVSTJZSA-N
MW411.37 g/mol
LogP5.83
Rot. Bonds4

About 1-(3-bromophenyl)-3-[(S)-(3-methylphenyl)-phenylmethyl]thiourea

1-(3-bromophenyl)-3-[(S)-(3-methylphenyl)-phenylmethyl]thiourea (PubChem CID 100726609) has the molecular formula C21H19BrN2S and a molecular weight of 411.37 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-[(S)-(3-methylphenyl)-phenylmethyl]thiourea.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-[(S)-(3-methylphenyl)-phenylmethyl]thiourea
PubChem CID100726609
Molecular FormulaC21H19BrN2S
Molecular Weight411.37 g/mol
Exact Mass410.05
IUPAC Name1-(3-bromophenyl)-3-[(S)-(3-methylphenyl)-phenylmethyl]thiourea
SMILESCc1cccc([C@@H](NC(=S)Nc2cccc(Br)c2)c2ccccc2)c1
InChIInChI=1S/C21H19BrN2S/c1-15-7-5-10-17(13-15)20(16-8-3-2-4-9-16)24-21(25)23-19-12-6-11-18(22)14-19/h2-14,20H,1H3,(H2,23,24,25)/t20-/m0/s1
InChIKeyQKYDKKIKKFGHMG-FQEVSTJZSA-N
XLogP5.83
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.37
LogP ≤ 55.83
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-(3-methylphenyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea
CID 133216260
1-benzhydryl-3-(3-methylphenyl)thiourea
CID 19651934
1-[(S)-(3-methylphenyl)-phenylmethyl]-3-phenylthiourea
CID 100726368
1-(3-bromophenyl)-3-[(S)-(2,4-dimethylphenyl)-phenylmethyl]thiourea
CID 100747302
1-(3-bromophenyl)-3-[(2-methylphenyl)-phenylmethyl]thiourea
CID 133215701
1-(3-bromophenyl)-3-[(R)-phenyl(pyridin-4-yl)methyl]thiourea
CID 9236941
1-(3-chloro-4-methylphenyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea
CID 133216282
1-[(R)-(4-methoxyphenyl)-phenylmethyl]-3-(3-methylphenyl)thiourea
CID 9216074
1-(3-bromophenyl)-3-(3-methylphenyl)thiourea
CID 9234111
1-(3-chloro-4-fluorophenyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea
CID 133216290
ethyl 3-[[(R)-(3-methylphenyl)-phenylmethyl]carbamothioylamino]benzoate
CID 100727409
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-(3-bromophenyl)-3-[(S)-(3-methylphenyl)-phenylmethyl]thiourea?
The IUPAC name of 1-(3-bromophenyl)-3-[(S)-(3-methylphenyl)-phenylmethyl]thiourea (CID 100726609) is 1-(3-bromophenyl)-3-[(S)-(3-methylphenyl)-phenylmethyl]thiourea.
What is the SMILES notation for 1-(3-bromophenyl)-3-[(S)-(3-methylphenyl)-phenylmethyl]thiourea?
The canonical SMILES for 1-(3-bromophenyl)-3-[(S)-(3-methylphenyl)-phenylmethyl]thiourea is Cc1cccc([C@@H](NC(=S)Nc2cccc(Br)c2)c2ccccc2)c1.
What is the InChIKey of 1-(3-bromophenyl)-3-[(S)-(3-methylphenyl)-phenylmethyl]thiourea?
The InChIKey is QKYDKKIKKFGHMG-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H19BrN2S/c1-15-7-5-10-17(13-15)20(16-8-3-2-4-9-16)24-21(25)23-19-12-6-11-18(22)14-19/h2-14,20H,1H3,(H2,23,24,25)/t20-/m0/s1.
What are the key properties of 1-(3-bromophenyl)-3-[(S)-(3-methylphenyl)-phenylmethyl]thiourea?
1-(3-bromophenyl)-3-[(S)-(3-methylphenyl)-phenylmethyl]thiourea has a molecular weight of 411.37 g/mol, XLogP of 5.83, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3-[(S)-(3-methylphenyl)-phenylmethyl]thiourea is sourced from PubChem (CID 100726609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).