1-(2-methylphenyl)-3-[2-[(2-methylphenyl)carbamothioylamino]phenyl]thiourea

C22H22N4S2 — CID 71419304

IUPAC1-(2-methylphenyl)-3-[2-[(2-methylphenyl)carbamothioylamino]phenyl]thiourea
SMILESCc1ccccc1NC(=S)Nc1ccccc1NC(=S)Nc1ccccc1C
InChIInChI=1S/C22H22N4S2/c1-15-9-3-5-11-17(15)23-21(27)25-19-13-7-8-14-20(19)26-22(28)24-18-12-6-4-10-16(18)2/h3-14H,1-2H3,(H2,23,25,27)(H2,24,26,28)
InChIKeyRTUZRPKMCRMCTC-UHFFFAOYSA-N
MW406.58 g/mol
LogP5.92
Rot. Bonds4

About 1-(2-methylphenyl)-3-[2-[(2-methylphenyl)carbamothioylamino]phenyl]thiourea

1-(2-methylphenyl)-3-[2-[(2-methylphenyl)carbamothioylamino]phenyl]thiourea (PubChem CID 71419304) has the molecular formula C22H22N4S2 and a molecular weight of 406.58 g/mol. Its IUPAC name is 1-(2-methylphenyl)-3-[2-[(2-methylphenyl)carbamothioylamino]phenyl]thiourea.

Molecular Properties

Compound Name1-(2-methylphenyl)-3-[2-[(2-methylphenyl)carbamothioylamino]phenyl]thiourea
PubChem CID71419304
Molecular FormulaC22H22N4S2
Molecular Weight406.58 g/mol
Exact Mass406.13
IUPAC Name1-(2-methylphenyl)-3-[2-[(2-methylphenyl)carbamothioylamino]phenyl]thiourea
SMILESCc1ccccc1NC(=S)Nc1ccccc1NC(=S)Nc1ccccc1C
InChIInChI=1S/C22H22N4S2/c1-15-9-3-5-11-17(15)23-21(27)25-19-13-7-8-14-20(19)26-22(28)24-18-12-6-4-10-16(18)2/h3-14H,1-2H3,(H2,23,25,27)(H2,24,26,28)
InChIKeyRTUZRPKMCRMCTC-UHFFFAOYSA-N
XLogP5.92
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.58
LogP ≤ 55.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(2-methylphenyl)-3-[2-[(2-methylphenyl)carbamothioylamino]phenyl]thiourea with MolForge

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Related Compounds

ethane;1-methyl-3-(2-methylphenyl)thiourea
CID 90811934
N-[(2-methylphenyl)carbamothioyl]acetamide
CID 2791906
1-(4-methoxy-2-methylphenyl)-3-(2-methylphenyl)thiourea
CID 19678122
1-(1,5-dimethylpyrazol-4-yl)-3-(2-methylphenyl)thiourea
CID 17264839
1-benzhydryl-3-(2-methylphenyl)thiourea
CID 8615084
1-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-3-(2-methylphenyl)thiourea
CID 8600237
N-[(2-methylphenyl)carbamothioyl]propanamide
CID 884642
1-(2-methylphenyl)-3-(3-propan-2-ylphenyl)thiourea
CID 53488678
(2-methylphenyl)urea;phosphane
CID 175888509
1-(2-methoxyethyl)-3-(2-methylphenyl)thiourea
CID 2253001
1-cyclododecyl-3-(2-methylphenyl)thiourea
CID 19652468
1-(2-methylphenyl)-3-[1-(4-propan-2-ylphenyl)ethyl]thiourea
CID 19675461

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-3-[2-[(2-methylphenyl)carbamothioylamino]phenyl]thiourea?
The IUPAC name of 1-(2-methylphenyl)-3-[2-[(2-methylphenyl)carbamothioylamino]phenyl]thiourea (CID 71419304) is 1-(2-methylphenyl)-3-[2-[(2-methylphenyl)carbamothioylamino]phenyl]thiourea.
What is the SMILES notation for 1-(2-methylphenyl)-3-[2-[(2-methylphenyl)carbamothioylamino]phenyl]thiourea?
The canonical SMILES for 1-(2-methylphenyl)-3-[2-[(2-methylphenyl)carbamothioylamino]phenyl]thiourea is Cc1ccccc1NC(=S)Nc1ccccc1NC(=S)Nc1ccccc1C.
What is the InChIKey of 1-(2-methylphenyl)-3-[2-[(2-methylphenyl)carbamothioylamino]phenyl]thiourea?
The InChIKey is RTUZRPKMCRMCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4S2/c1-15-9-3-5-11-17(15)23-21(27)25-19-13-7-8-14-20(19)26-22(28)24-18-12-6-4-10-16(18)2/h3-14H,1-2H3,(H2,23,25,27)(H2,24,26,28).
What are the key properties of 1-(2-methylphenyl)-3-[2-[(2-methylphenyl)carbamothioylamino]phenyl]thiourea?
1-(2-methylphenyl)-3-[2-[(2-methylphenyl)carbamothioylamino]phenyl]thiourea has a molecular weight of 406.58 g/mol, XLogP of 5.92, 4 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-3-[2-[(2-methylphenyl)carbamothioylamino]phenyl]thiourea is sourced from PubChem (CID 71419304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).