1-(4-methylphenyl)-3-(6-oxoheptyl)thiourea

C15H22N2OS — CID 144635963

IUPAC1-(4-methylphenyl)-3-(6-oxoheptyl)thiourea
SMILESCC(=O)CCCCCNC(=S)Nc1ccc(C)cc1
InChIInChI=1S/C15H22N2OS/c1-12-7-9-14(10-8-12)17-15(19)16-11-5-3-4-6-13(2)18/h7-10H,3-6,11H2,1-2H3,(H2,16,17,19)
InChIKeyXMWGKLUIIKDTTP-UHFFFAOYSA-N
MW278.42 g/mol
LogP3.43
Rot. Bonds7

About 1-(4-methylphenyl)-3-(6-oxoheptyl)thiourea

1-(4-methylphenyl)-3-(6-oxoheptyl)thiourea (PubChem CID 144635963) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-(6-oxoheptyl)thiourea.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-(6-oxoheptyl)thiourea
PubChem CID144635963
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC Name1-(4-methylphenyl)-3-(6-oxoheptyl)thiourea
SMILESCC(=O)CCCCCNC(=S)Nc1ccc(C)cc1
InChIInChI=1S/C15H22N2OS/c1-12-7-9-14(10-8-12)17-15(19)16-11-5-3-4-6-13(2)18/h7-10H,3-6,11H2,1-2H3,(H2,16,17,19)
InChIKeyXMWGKLUIIKDTTP-UHFFFAOYSA-N
XLogP3.43
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(methylaminomethyl)phenyl]-3-(6-oxoheptyl)thiourea
CID 177228186
1,3-bis(5-oxohexyl)thiourea
CID 56598326
1-(4-methylphenyl)-3-(3-methylsulfanylpropyl)thiourea
CID 2446999
1-(4-ethylphenyl)-3-[3-(4-methylphenyl)propyl]thiourea
CID 100611547
N-methyl-8-[(4-methylphenyl)carbamoylamino]-2-oxooctanamide
CID 70068338
N-(6-hydroxyhexyl)-N'-(4-methylphenyl)oxamide
CID 103917957
1-(4-fluorophenyl)-3-[12-[(4-fluorophenyl)carbamothioylamino]dodecyl]thiourea
CID 4549456
methane;methyl 3-[(4-methylphenyl)carbamothioylamino]propane-1-sulfinate
CID 155017531
1-phenyl-3-[7-(phenylcarbamothioylamino)heptyl]thiourea
CID 3094104
1-(4-methylphenyl)-3-(octanoylamino)thiourea
CID 86107669
1-dodecyl-3-(4-ethylphenyl)thiourea
CID 19651364
sodium 2-[(4-methylphenyl)carbamothioylamino]ethanesulfonate
CID 24905947

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-(6-oxoheptyl)thiourea?
The IUPAC name of 1-(4-methylphenyl)-3-(6-oxoheptyl)thiourea (CID 144635963) is 1-(4-methylphenyl)-3-(6-oxoheptyl)thiourea.
What is the SMILES notation for 1-(4-methylphenyl)-3-(6-oxoheptyl)thiourea?
The canonical SMILES for 1-(4-methylphenyl)-3-(6-oxoheptyl)thiourea is CC(=O)CCCCCNC(=S)Nc1ccc(C)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-(6-oxoheptyl)thiourea?
The InChIKey is XMWGKLUIIKDTTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS/c1-12-7-9-14(10-8-12)17-15(19)16-11-5-3-4-6-13(2)18/h7-10H,3-6,11H2,1-2H3,(H2,16,17,19).
What are the key properties of 1-(4-methylphenyl)-3-(6-oxoheptyl)thiourea?
1-(4-methylphenyl)-3-(6-oxoheptyl)thiourea has a molecular weight of 278.42 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-(6-oxoheptyl)thiourea is sourced from PubChem (CID 144635963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).