1-methyl-3-[2-methyl-4-[3-methyl-4-(methylcarbamothioylamino)phenyl]phenyl]thiourea

C18H22N4S2 — CID 5073311

IUPAC1-methyl-3-[2-methyl-4-[3-methyl-4-(methylcarbamothioylamino)phenyl]phenyl]thiourea
SMILESCNC(=S)Nc1ccc(-c2ccc(NC(=S)NC)c(C)c2)cc1C
InChIInChI=1S/C18H22N4S2/c1-11-9-13(5-7-15(11)21-17(23)19-3)14-6-8-16(12(2)10-14)22-18(24)20-4/h5-10H,1-4H3,(H2,19,21,23)(H2,20,22,24)
InChIKeyBWPKXJSVZJYFPA-UHFFFAOYSA-N
MW358.54 g/mol
LogP3.80
Rot. Bonds3

About 1-methyl-3-[2-methyl-4-[3-methyl-4-(methylcarbamothioylamino)phenyl]phenyl]thiourea

1-methyl-3-[2-methyl-4-[3-methyl-4-(methylcarbamothioylamino)phenyl]phenyl]thiourea (PubChem CID 5073311) has the molecular formula C18H22N4S2 and a molecular weight of 358.54 g/mol. Its IUPAC name is 1-methyl-3-[2-methyl-4-[3-methyl-4-(methylcarbamothioylamino)phenyl]phenyl]thiourea.

Molecular Properties

Compound Name1-methyl-3-[2-methyl-4-[3-methyl-4-(methylcarbamothioylamino)phenyl]phenyl]thiourea
PubChem CID5073311
Molecular FormulaC18H22N4S2
Molecular Weight358.54 g/mol
Exact Mass358.13
IUPAC Name1-methyl-3-[2-methyl-4-[3-methyl-4-(methylcarbamothioylamino)phenyl]phenyl]thiourea
SMILESCNC(=S)Nc1ccc(-c2ccc(NC(=S)NC)c(C)c2)cc1C
InChIInChI=1S/C18H22N4S2/c1-11-9-13(5-7-15(11)21-17(23)19-3)14-6-8-16(12(2)10-14)22-18(24)20-4/h5-10H,1-4H3,(H2,19,21,23)(H2,20,22,24)
InChIKeyBWPKXJSVZJYFPA-UHFFFAOYSA-N
XLogP3.80
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.54
LogP ≤ 53.80
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

ethane;1-methyl-3-(2-methylphenyl)thiourea
CID 90811934
1-(5-chloro-2-methylphenyl)-3-methylthiourea
CID 2252731
1-(2-bromo-4-methylphenyl)-3-methylthiourea
CID 7941197
1-methyl-3-[2-methyl-3-(methylcarbamothioylamino)phenyl]thiourea
CID 4276839
N-[4-[4-[(3,5-dimethylbenzoyl)amino]-3-methylphenyl]-2-methylphenyl]-3,5-dimethylbenzamide
CID 3343453
1-(2,4-difluorophenyl)-3-methylthiourea
CID 2729992
1-(2-hydroxy-5-methylphenyl)-3-methylthiourea
CID 12751497
1-(2,4-dichlorophenyl)-3-methylthiourea
CID 3310564
1-(2-hydroxy-3-methylphenyl)-3-methylthiourea
CID 131089096
1-(2-bromo-3-methylphenyl)-3-methylthiourea
CID 89328115
methyl 3-[4-[4-[(3-methoxy-3-oxopropanoyl)amino]-3-methylphenyl]-2-methylanilino]-3-oxopropanoate
CID 28638271
1-amino-3-(4-bromo-2-methylphenyl)thiourea
CID 28934698

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[2-methyl-4-[3-methyl-4-(methylcarbamothioylamino)phenyl]phenyl]thiourea?
The IUPAC name of 1-methyl-3-[2-methyl-4-[3-methyl-4-(methylcarbamothioylamino)phenyl]phenyl]thiourea (CID 5073311) is 1-methyl-3-[2-methyl-4-[3-methyl-4-(methylcarbamothioylamino)phenyl]phenyl]thiourea.
What is the SMILES notation for 1-methyl-3-[2-methyl-4-[3-methyl-4-(methylcarbamothioylamino)phenyl]phenyl]thiourea?
The canonical SMILES for 1-methyl-3-[2-methyl-4-[3-methyl-4-(methylcarbamothioylamino)phenyl]phenyl]thiourea is CNC(=S)Nc1ccc(-c2ccc(NC(=S)NC)c(C)c2)cc1C.
What is the InChIKey of 1-methyl-3-[2-methyl-4-[3-methyl-4-(methylcarbamothioylamino)phenyl]phenyl]thiourea?
The InChIKey is BWPKXJSVZJYFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4S2/c1-11-9-13(5-7-15(11)21-17(23)19-3)14-6-8-16(12(2)10-14)22-18(24)20-4/h5-10H,1-4H3,(H2,19,21,23)(H2,20,22,24).
What are the key properties of 1-methyl-3-[2-methyl-4-[3-methyl-4-(methylcarbamothioylamino)phenyl]phenyl]thiourea?
1-methyl-3-[2-methyl-4-[3-methyl-4-(methylcarbamothioylamino)phenyl]phenyl]thiourea has a molecular weight of 358.54 g/mol, XLogP of 3.80, 3 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-methyl-4-[3-methyl-4-(methylcarbamothioylamino)phenyl]phenyl]thiourea is sourced from PubChem (CID 5073311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).