1-[(E)-(2,5-dimethylphenyl)methylideneamino]-3-propan-2-ylthiourea

C13H19N3S — CID 6904280

IUPAC1-[(E)-(2,5-dimethylphenyl)methylideneamino]-3-propan-2-ylthiourea
SMILESCc1ccc(C)c(/C=N/NC(=S)NC(C)C)c1
InChIInChI=1S/C13H19N3S/c1-9(2)15-13(17)16-14-8-12-7-10(3)5-6-11(12)4/h5-9H,1-4H3,(H2,15,16,17)/b14-8+
InChIKeyYBCONZVUKUFMEV-RIYZIHGNSA-N
MW249.38 g/mol
LogP2.51
Rot. Bonds3

About 1-[(E)-(2,5-dimethylphenyl)methylideneamino]-3-propan-2-ylthiourea

1-[(E)-(2,5-dimethylphenyl)methylideneamino]-3-propan-2-ylthiourea (PubChem CID 6904280) has the molecular formula C13H19N3S and a molecular weight of 249.38 g/mol. Its IUPAC name is 1-[(E)-(2,5-dimethylphenyl)methylideneamino]-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-[(E)-(2,5-dimethylphenyl)methylideneamino]-3-propan-2-ylthiourea
PubChem CID6904280
Molecular FormulaC13H19N3S
Molecular Weight249.38 g/mol
Exact Mass249.13
IUPAC Name1-[(E)-(2,5-dimethylphenyl)methylideneamino]-3-propan-2-ylthiourea
SMILESCc1ccc(C)c(/C=N/NC(=S)NC(C)C)c1
InChIInChI=1S/C13H19N3S/c1-9(2)15-13(17)16-14-8-12-7-10(3)5-6-11(12)4/h5-9H,1-4H3,(H2,15,16,17)/b14-8+
InChIKeyYBCONZVUKUFMEV-RIYZIHGNSA-N
XLogP2.51
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 ≤ 52.51
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-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]-3-propan-2-ylthiourea
CID 6079531
1-[(E)-1-phenylethylideneamino]-3-propan-2-ylthiourea
CID 6111533
1-[(E)-(4-tert-butylphenyl)methylideneamino]-3-propan-2-ylthiourea
CID 6158114
1-[(E)-(4-tert-butylphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 6902865
1-[(E)-(2,5-dimethylphenyl)methylideneamino]-3-methylthiourea
CID 6904590
1-ethyl-3-[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]thiourea
CID 9609607
1-[(E)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-3-propan-2-ylthiourea
CID 9611470
1-[(E)-1-(4-Tert-butylphenyl)ethylideneamino]-3-propan-2-ylthiourea
CID 9620553
1-cyclohexyl-3-[(E)-naphthalen-1-ylmethylideneamino]thiourea
CID 9609347
[(E)-(4-butylphenyl)methylideneamino]thiourea
CID 6474576
1-methyl-3-[(E)-naphthalen-1-ylmethylideneamino]thiourea
CID 7575218
N'-(4-isopropylbenzylidene)-N-methylcarbamohydrazonothioic acid
CID 9582736

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(2,5-dimethylphenyl)methylideneamino]-3-propan-2-ylthiourea?
The IUPAC name of 1-[(E)-(2,5-dimethylphenyl)methylideneamino]-3-propan-2-ylthiourea (CID 6904280) is 1-[(E)-(2,5-dimethylphenyl)methylideneamino]-3-propan-2-ylthiourea.
What is the SMILES notation for 1-[(E)-(2,5-dimethylphenyl)methylideneamino]-3-propan-2-ylthiourea?
The canonical SMILES for 1-[(E)-(2,5-dimethylphenyl)methylideneamino]-3-propan-2-ylthiourea is Cc1ccc(C)c(/C=N/NC(=S)NC(C)C)c1.
What is the InChIKey of 1-[(E)-(2,5-dimethylphenyl)methylideneamino]-3-propan-2-ylthiourea?
The InChIKey is YBCONZVUKUFMEV-RIYZIHGNSA-N. The full InChI is InChI=1S/C13H19N3S/c1-9(2)15-13(17)16-14-8-12-7-10(3)5-6-11(12)4/h5-9H,1-4H3,(H2,15,16,17)/b14-8+.
What are the key properties of 1-[(E)-(2,5-dimethylphenyl)methylideneamino]-3-propan-2-ylthiourea?
1-[(E)-(2,5-dimethylphenyl)methylideneamino]-3-propan-2-ylthiourea has a molecular weight of 249.38 g/mol, XLogP of 2.51, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(2,5-dimethylphenyl)methylideneamino]-3-propan-2-ylthiourea is sourced from PubChem (CID 6904280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).