1-[1-(4-methylphenyl)ethylideneamino]-3-propan-2-ylthiourea

C13H19N3S — CID 3526118

IUPAC1-[1-(4-methylphenyl)ethylideneamino]-3-propan-2-ylthiourea
SMILESCC(=NNC(=S)NC(C)C)c1ccc(C)cc1
InChIInChI=1S/C13H19N3S/c1-9(2)14-13(17)16-15-11(4)12-7-5-10(3)6-8-12/h5-9H,1-4H3,(H2,14,16,17)
InChIKeyDTQGQGVPKYVESW-UHFFFAOYSA-N
MW249.38 g/mol
LogP2.59
Rot. Bonds3

About 1-[1-(4-methylphenyl)ethylideneamino]-3-propan-2-ylthiourea

1-[1-(4-methylphenyl)ethylideneamino]-3-propan-2-ylthiourea (PubChem CID 3526118) has the molecular formula C13H19N3S and a molecular weight of 249.38 g/mol. Its IUPAC name is 1-[1-(4-methylphenyl)ethylideneamino]-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-[1-(4-methylphenyl)ethylideneamino]-3-propan-2-ylthiourea
PubChem CID3526118
Molecular FormulaC13H19N3S
Molecular Weight249.38 g/mol
Exact Mass249.13
IUPAC Name1-[1-(4-methylphenyl)ethylideneamino]-3-propan-2-ylthiourea
SMILESCC(=NNC(=S)NC(C)C)c1ccc(C)cc1
InChIInChI=1S/C13H19N3S/c1-9(2)14-13(17)16-15-11(4)12-7-5-10(3)6-8-12/h5-9H,1-4H3,(H2,14,16,17)
InChIKeyDTQGQGVPKYVESW-UHFFFAOYSA-N
XLogP2.59
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N,N'-bis[1-(4-methylphenyl)ethylideneamino]oxamide
CID 2831844
2-methyl-1-N,1-N'-bis[(E)-1-(4-methylphenyl)ethylideneamino]prop-1-ene-1,1-diamine
CID 166987269
1-[(Z)-1-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]ethylideneamino]-3-propan-2-ylthiourea
CID 7934545
1-[1-(4-chloro-3-nitrophenyl)ethylideneamino]-3-propan-2-ylthiourea
CID 4041828
1-[(E)-1-(4-bromophenyl)ethylideneamino]-3-(4-methylanilino)thiourea
CID 46885999
1-[(Z)-1-(4-iodophenyl)ethylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
CID 9175613
1-(4-methylphenyl)-3-(1-naphthalen-2-ylethylideneamino)thiourea
CID 789157
1-[(Z)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 9176051
N-[(Z)-1-(4-hydroxyphenyl)ethylideneamino]-4-methylbenzamide
CID 136661545
1-[(Z)-1-(4-chlorophenyl)ethylideneamino]-3-(4-propan-2-ylphenyl)thiourea
CID 7965673
1-(2,4-dimethylphenyl)-3-(1-phenylethylideneamino)thiourea
CID 3666983
N-[(Z)-1-(4-aminophenyl)ethylideneamino]-4-methylbenzamide
CID 6041987

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-methylphenyl)ethylideneamino]-3-propan-2-ylthiourea?
The IUPAC name of 1-[1-(4-methylphenyl)ethylideneamino]-3-propan-2-ylthiourea (CID 3526118) is 1-[1-(4-methylphenyl)ethylideneamino]-3-propan-2-ylthiourea.
What is the SMILES notation for 1-[1-(4-methylphenyl)ethylideneamino]-3-propan-2-ylthiourea?
The canonical SMILES for 1-[1-(4-methylphenyl)ethylideneamino]-3-propan-2-ylthiourea is CC(=NNC(=S)NC(C)C)c1ccc(C)cc1.
What is the InChIKey of 1-[1-(4-methylphenyl)ethylideneamino]-3-propan-2-ylthiourea?
The InChIKey is DTQGQGVPKYVESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3S/c1-9(2)14-13(17)16-15-11(4)12-7-5-10(3)6-8-12/h5-9H,1-4H3,(H2,14,16,17).
What are the key properties of 1-[1-(4-methylphenyl)ethylideneamino]-3-propan-2-ylthiourea?
1-[1-(4-methylphenyl)ethylideneamino]-3-propan-2-ylthiourea has a molecular weight of 249.38 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methylphenyl)ethylideneamino]-3-propan-2-ylthiourea is sourced from PubChem (CID 3526118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).