[(3,5-dimethyl-4-propoxyphenyl)methylideneamino]thiourea

C13H19N3OS — CID 168535461

IUPAC[(3,5-dimethyl-4-propoxyphenyl)methylideneamino]thiourea
SMILESCCCOc1c(C)cc(C=NNC(N)=S)cc1C
InChIInChI=1S/C13H19N3OS/c1-4-5-17-12-9(2)6-11(7-10(12)3)8-15-16-13(14)18/h6-8H,4-5H2,1-3H3,(H3,14,16,18)
InChIKeyXIOQBNKCVCTMSN-UHFFFAOYSA-N
MW265.38 g/mol
LogP2.26
Rot. Bonds5

About [(3,5-dimethyl-4-propoxyphenyl)methylideneamino]thiourea

[(3,5-dimethyl-4-propoxyphenyl)methylideneamino]thiourea (PubChem CID 168535461) has the molecular formula C13H19N3OS and a molecular weight of 265.38 g/mol. Its IUPAC name is [(3,5-dimethyl-4-propoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(3,5-dimethyl-4-propoxyphenyl)methylideneamino]thiourea
PubChem CID168535461
Molecular FormulaC13H19N3OS
Molecular Weight265.38 g/mol
Exact Mass265.12
IUPAC Name[(3,5-dimethyl-4-propoxyphenyl)methylideneamino]thiourea
SMILESCCCOc1c(C)cc(C=NNC(N)=S)cc1C
InChIInChI=1S/C13H19N3OS/c1-4-5-17-12-9(2)6-11(7-10(12)3)8-15-16-13(14)18/h6-8H,4-5H2,1-3H3,(H3,14,16,18)
InChIKeyXIOQBNKCVCTMSN-UHFFFAOYSA-N
XLogP2.26
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

Analyze [(3,5-dimethyl-4-propoxyphenyl)methylideneamino]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(4-ethoxy-3,5-dimethylphenyl)methylideneamino]thiourea
CID 168534373
[(E)-(3-chloro-5-methoxy-4-propoxyphenyl)methylideneamino]thiourea
CID 19617933
[(E)-(4-propoxyphenyl)methylideneamino]thiourea
CID 6881283
[(4-butoxy-3-methylphenyl)methylideneamino]thiourea
CID 168534425
[(4-ethoxy-3,5-dimethylphenyl)methylideneamino]urea
CID 168531915
1-[(E)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-3-methylthiourea
CID 110508385
[(4-fluoro-3-propoxyphenyl)methylideneamino]thiourea
CID 168534432
[(4-methyl-3-pentoxyphenyl)methylideneamino]thiourea
CID 168534692
[(Z)-(3,5-dimethoxy-4-propoxyphenyl)methylideneamino]urea
CID 110539433
[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 5398547
1-[(E)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-3-phenylthiourea
CID 110508577
[(4-dodecoxyphenyl)methylideneamino]thiourea
CID 75149769

Frequently Asked Questions

What is the IUPAC name of [(3,5-dimethyl-4-propoxyphenyl)methylideneamino]thiourea?
The IUPAC name of [(3,5-dimethyl-4-propoxyphenyl)methylideneamino]thiourea (CID 168535461) is [(3,5-dimethyl-4-propoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for [(3,5-dimethyl-4-propoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for [(3,5-dimethyl-4-propoxyphenyl)methylideneamino]thiourea is CCCOc1c(C)cc(C=NNC(N)=S)cc1C.
What is the InChIKey of [(3,5-dimethyl-4-propoxyphenyl)methylideneamino]thiourea?
The InChIKey is XIOQBNKCVCTMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS/c1-4-5-17-12-9(2)6-11(7-10(12)3)8-15-16-13(14)18/h6-8H,4-5H2,1-3H3,(H3,14,16,18).
What are the key properties of [(3,5-dimethyl-4-propoxyphenyl)methylideneamino]thiourea?
[(3,5-dimethyl-4-propoxyphenyl)methylideneamino]thiourea has a molecular weight of 265.38 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3,5-dimethyl-4-propoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 168535461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).