1-[3-(N-methylanilino)propyl]-3-(2,4,5-trimethylphenyl)thiourea

C20H27N3S — CID 5197733

IUPAC1-[3-(N-methylanilino)propyl]-3-(2,4,5-trimethylphenyl)thiourea
SMILESCc1cc(C)c(NC(=S)NCCCN(C)c2ccccc2)cc1C
InChIInChI=1S/C20H27N3S/c1-15-13-17(3)19(14-16(15)2)22-20(24)21-11-8-12-23(4)18-9-6-5-7-10-18/h5-7,9-10,13-14H,8,11-12H2,1-4H3,(H2,21,22,24)
InChIKeyIXZXYTWIBYJOOO-UHFFFAOYSA-N
MW341.52 g/mol
LogP4.42
Rot. Bonds6

About 1-[3-(N-methylanilino)propyl]-3-(2,4,5-trimethylphenyl)thiourea

1-[3-(N-methylanilino)propyl]-3-(2,4,5-trimethylphenyl)thiourea (PubChem CID 5197733) has the molecular formula C20H27N3S and a molecular weight of 341.52 g/mol. Its IUPAC name is 1-[3-(N-methylanilino)propyl]-3-(2,4,5-trimethylphenyl)thiourea.

Molecular Properties

Compound Name1-[3-(N-methylanilino)propyl]-3-(2,4,5-trimethylphenyl)thiourea
PubChem CID5197733
Molecular FormulaC20H27N3S
Molecular Weight341.52 g/mol
Exact Mass341.19
IUPAC Name1-[3-(N-methylanilino)propyl]-3-(2,4,5-trimethylphenyl)thiourea
SMILESCc1cc(C)c(NC(=S)NCCCN(C)c2ccccc2)cc1C
InChIInChI=1S/C20H27N3S/c1-15-13-17(3)19(14-16(15)2)22-20(24)21-11-8-12-23(4)18-9-6-5-7-10-18/h5-7,9-10,13-14H,8,11-12H2,1-4H3,(H2,21,22,24)
InChIKeyIXZXYTWIBYJOOO-UHFFFAOYSA-N
XLogP4.42
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.52
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_A(12)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(2,4-difluorophenyl)-3-[3-(N-methylanilino)propyl]thiourea
CID 92511958
1-(3-fluorophenyl)-3-[3-(N-methylanilino)propyl]thiourea
CID 100742521
1-[3-(N-methylanilino)propyl]-3-(5-methyl-2-pyridinyl)thiourea
CID 100742886
1-(4-tert-butylphenyl)-3-[3-(N-methylanilino)propyl]thiourea
CID 74225556
1-(2,5-dimethylphenyl)-3-[3-(N-methylanilino)propyl]urea
CID 3822405
2,4,6-trimethyl-N-[3-(N-methylanilino)propyl]benzamide
CID 112810441
1-[3-(N-methylanilino)propyl]-3-(4-nitrophenyl)thiourea
CID 8657617
1-[3-[benzyl(methyl)amino]propyl]-3-(3,4-dimethylphenyl)thiourea
CID 8600302
2-methyl-N-[3-(N-methylanilino)propyl]prop-2-enamide
CID 154634175
1-(2-chlorophenyl)-3-[2-(N,4-dimethylanilino)ethyl]thiourea
CID 100753704
1-[3-(N-methylanilino)propyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
CID 100742853
N-[3-(N-methylanilino)propyl]benzamide
CID 18110891

Frequently Asked Questions

What is the IUPAC name of 1-[3-(N-methylanilino)propyl]-3-(2,4,5-trimethylphenyl)thiourea?
The IUPAC name of 1-[3-(N-methylanilino)propyl]-3-(2,4,5-trimethylphenyl)thiourea (CID 5197733) is 1-[3-(N-methylanilino)propyl]-3-(2,4,5-trimethylphenyl)thiourea.
What is the SMILES notation for 1-[3-(N-methylanilino)propyl]-3-(2,4,5-trimethylphenyl)thiourea?
The canonical SMILES for 1-[3-(N-methylanilino)propyl]-3-(2,4,5-trimethylphenyl)thiourea is Cc1cc(C)c(NC(=S)NCCCN(C)c2ccccc2)cc1C.
What is the InChIKey of 1-[3-(N-methylanilino)propyl]-3-(2,4,5-trimethylphenyl)thiourea?
The InChIKey is IXZXYTWIBYJOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3S/c1-15-13-17(3)19(14-16(15)2)22-20(24)21-11-8-12-23(4)18-9-6-5-7-10-18/h5-7,9-10,13-14H,8,11-12H2,1-4H3,(H2,21,22,24).
What are the key properties of 1-[3-(N-methylanilino)propyl]-3-(2,4,5-trimethylphenyl)thiourea?
1-[3-(N-methylanilino)propyl]-3-(2,4,5-trimethylphenyl)thiourea has a molecular weight of 341.52 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(N-methylanilino)propyl]-3-(2,4,5-trimethylphenyl)thiourea is sourced from PubChem (CID 5197733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).