1-[2-methyl-5-(phenylcarbamothioylamino)phenyl]-3-phenylthiourea

C21H20N4S2 — CID 3654028

IUPAC1-[2-methyl-5-(phenylcarbamothioylamino)phenyl]-3-phenylthiourea
SMILESCc1ccc(NC(=S)Nc2ccccc2)cc1NC(=S)Nc1ccccc1
InChIInChI=1S/C21H20N4S2/c1-15-12-13-18(24-20(26)22-16-8-4-2-5-9-16)14-19(15)25-21(27)23-17-10-6-3-7-11-17/h2-14H,1H3,(H2,22,24,26)(H2,23,25,27)
InChIKeyHSEIUHPMOSMANO-UHFFFAOYSA-N
MW392.55 g/mol
LogP5.61
Rot. Bonds4

About 1-[2-methyl-5-(phenylcarbamothioylamino)phenyl]-3-phenylthiourea

1-[2-methyl-5-(phenylcarbamothioylamino)phenyl]-3-phenylthiourea (PubChem CID 3654028) has the molecular formula C21H20N4S2 and a molecular weight of 392.55 g/mol. Its IUPAC name is 1-[2-methyl-5-(phenylcarbamothioylamino)phenyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[2-methyl-5-(phenylcarbamothioylamino)phenyl]-3-phenylthiourea
PubChem CID3654028
Molecular FormulaC21H20N4S2
Molecular Weight392.55 g/mol
Exact Mass392.11
IUPAC Name1-[2-methyl-5-(phenylcarbamothioylamino)phenyl]-3-phenylthiourea
SMILESCc1ccc(NC(=S)Nc2ccccc2)cc1NC(=S)Nc1ccccc1
InChIInChI=1S/C21H20N4S2/c1-15-12-13-18(24-20(26)22-16-8-4-2-5-9-16)14-19(15)25-21(27)23-17-10-6-3-7-11-17/h2-14H,1H3,(H2,22,24,26)(H2,23,25,27)
InChIKeyHSEIUHPMOSMANO-UHFFFAOYSA-N
XLogP5.61
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.55
LogP ≤ 55.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dimethylphenyl)-3-phenylthiourea
CID 837227
1-(4-chlorophenyl)-3-[3-[(4-chlorophenyl)carbamothioylamino]-4-methylphenyl]thiourea
CID 6481333
1-(2-methyl-5-nitrophenyl)-3-phenylthiourea
CID 686935
1-(5-chloro-2-methylphenyl)-3-naphthalen-2-ylthiourea
CID 17284178
1-(2,5-dimethylphenyl)-3-(4-fluorophenyl)thiourea
CID 681237
1-(3,4-dimethylphenyl)-3-(2-fluorophenyl)thiourea
CID 977185
1-(3-fluoro-4-methylphenyl)-3-(5-fluoro-2-methylphenyl)thiourea
CID 53489176
1-(5-fluoro-2-methylphenyl)-3-(4-iodophenyl)thiourea
CID 53489169
1-(2-methylphenyl)-3-(3-propan-2-ylphenyl)thiourea
CID 53488678
1-(3,5-dimethylphenyl)-3-(phenylcarbamothioylamino)thiourea
CID 8001043
1-(2-methylphenyl)-3-[2-[(2-methylphenyl)carbamothioylamino]phenyl]thiourea
CID 71419304
1-(3,4-dichlorophenyl)-3-(5-fluoro-2-methylphenyl)thiourea
CID 4225597

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-5-(phenylcarbamothioylamino)phenyl]-3-phenylthiourea?
The IUPAC name of 1-[2-methyl-5-(phenylcarbamothioylamino)phenyl]-3-phenylthiourea (CID 3654028) is 1-[2-methyl-5-(phenylcarbamothioylamino)phenyl]-3-phenylthiourea.
What is the SMILES notation for 1-[2-methyl-5-(phenylcarbamothioylamino)phenyl]-3-phenylthiourea?
The canonical SMILES for 1-[2-methyl-5-(phenylcarbamothioylamino)phenyl]-3-phenylthiourea is Cc1ccc(NC(=S)Nc2ccccc2)cc1NC(=S)Nc1ccccc1.
What is the InChIKey of 1-[2-methyl-5-(phenylcarbamothioylamino)phenyl]-3-phenylthiourea?
The InChIKey is HSEIUHPMOSMANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4S2/c1-15-12-13-18(24-20(26)22-16-8-4-2-5-9-16)14-19(15)25-21(27)23-17-10-6-3-7-11-17/h2-14H,1H3,(H2,22,24,26)(H2,23,25,27).
What are the key properties of 1-[2-methyl-5-(phenylcarbamothioylamino)phenyl]-3-phenylthiourea?
1-[2-methyl-5-(phenylcarbamothioylamino)phenyl]-3-phenylthiourea has a molecular weight of 392.55 g/mol, XLogP of 5.61, 4 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-5-(phenylcarbamothioylamino)phenyl]-3-phenylthiourea is sourced from PubChem (CID 3654028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).