1-(4-methylphenyl)-3-(propan-2-ylideneamino)thiourea

C11H15N3S — CID 904468

IUPAC1-(4-methylphenyl)-3-(propan-2-ylideneamino)thiourea
SMILESCC(C)=NNC(=S)Nc1ccc(C)cc1
InChIInChI=1S/C11H15N3S/c1-8(2)13-14-11(15)12-10-6-4-9(3)5-7-10/h4-7H,1-3H3,(H2,12,14,15)
InChIKeyPXNBBVFTZHUHNN-UHFFFAOYSA-N
MW221.33 g/mol
LogP2.68
Rot. Bonds2

About 1-(4-methylphenyl)-3-(propan-2-ylideneamino)thiourea

1-(4-methylphenyl)-3-(propan-2-ylideneamino)thiourea (PubChem CID 904468) has the molecular formula C11H15N3S and a molecular weight of 221.33 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-(propan-2-ylideneamino)thiourea.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-(propan-2-ylideneamino)thiourea
PubChem CID904468
Molecular FormulaC11H15N3S
Molecular Weight221.33 g/mol
Exact Mass221.10
IUPAC Name1-(4-methylphenyl)-3-(propan-2-ylideneamino)thiourea
SMILESCC(C)=NNC(=S)Nc1ccc(C)cc1
InChIInChI=1S/C11H15N3S/c1-8(2)13-14-11(15)12-10-6-4-9(3)5-7-10/h4-7H,1-3H3,(H2,12,14,15)
InChIKeyPXNBBVFTZHUHNN-UHFFFAOYSA-N
XLogP2.68
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.33
LogP ≤ 52.68
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

1-[(Z)-1-(3-bromophenyl)ethylideneamino]-3-(4-methylphenyl)thiourea
CID 6047430
1-(4-methylphenyl)-3-(1-naphthalen-2-ylethylideneamino)thiourea
CID 789157
1-hydroxy-3-(4-methylphenyl)thiourea
CID 87306500
1-(4-methylphenyl)-3-[(Z)-1-phenylpentylideneamino]thiourea
CID 6131885
1-phenyl-3-[3-(phenylcarbamothioylhydrazinylidene)butan-2-ylideneamino]thiourea
CID 54406918
1-[(4-hydroxyphenyl)methylideneamino]-3-(4-methylphenyl)thiourea
CID 916423
1-[(Z)-1-(2,4-dimethoxyphenyl)ethylideneamino]-3-(4-methylphenyl)thiourea
CID 6132692
1-(4-methylphenyl)-3-[1-(3-nitrophenyl)ethylideneamino]thiourea
CID 789048
1-(4-methylphenyl)-3-(2-phenylethylideneamino)thiourea
CID 4922452
1-[(2-fluorophenyl)methylideneamino]-3-(4-methylphenyl)thiourea
CID 4980287
1-methyl-3-[(4-methylphenyl)carbamothioylamino]thiourea
CID 8001100
1-[(E)-1-[4-hydroxy-1-methyl-5-(4-propan-2-ylphenyl)pyrazol-3-yl]ethylideneamino]-3-(4-methylphenyl)thiourea
CID 89279297

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-(propan-2-ylideneamino)thiourea?
The IUPAC name of 1-(4-methylphenyl)-3-(propan-2-ylideneamino)thiourea (CID 904468) is 1-(4-methylphenyl)-3-(propan-2-ylideneamino)thiourea.
What is the SMILES notation for 1-(4-methylphenyl)-3-(propan-2-ylideneamino)thiourea?
The canonical SMILES for 1-(4-methylphenyl)-3-(propan-2-ylideneamino)thiourea is CC(C)=NNC(=S)Nc1ccc(C)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-(propan-2-ylideneamino)thiourea?
The InChIKey is PXNBBVFTZHUHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3S/c1-8(2)13-14-11(15)12-10-6-4-9(3)5-7-10/h4-7H,1-3H3,(H2,12,14,15).
What are the key properties of 1-(4-methylphenyl)-3-(propan-2-ylideneamino)thiourea?
1-(4-methylphenyl)-3-(propan-2-ylideneamino)thiourea has a molecular weight of 221.33 g/mol, XLogP of 2.68, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-(propan-2-ylideneamino)thiourea is sourced from PubChem (CID 904468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).