1-cyclohexyl-3-[(2,3,4-trihydroxyphenyl)methylideneamino]thiourea

C14H19N3O3S — CID 137099658

IUPAC1-cyclohexyl-3-[(2,3,4-trihydroxyphenyl)methylideneamino]thiourea
SMILESOc1ccc(C=NNC(=S)NC2CCCCC2)c(O)c1O
InChIInChI=1S/C14H19N3O3S/c18-11-7-6-9(12(19)13(11)20)8-15-17-14(21)16-10-4-2-1-3-5-10/h6-8,10,18-20H,1-5H2,(H2,16,17,21)
InChIKeyNMNQBOSHRSWNOE-UHFFFAOYSA-N
MW309.39 g/mol
LogP1.93
Rot. Bonds3

About 1-cyclohexyl-3-[(2,3,4-trihydroxyphenyl)methylideneamino]thiourea

1-cyclohexyl-3-[(2,3,4-trihydroxyphenyl)methylideneamino]thiourea (PubChem CID 137099658) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is 1-cyclohexyl-3-[(2,3,4-trihydroxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-[(2,3,4-trihydroxyphenyl)methylideneamino]thiourea
PubChem CID137099658
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Name1-cyclohexyl-3-[(2,3,4-trihydroxyphenyl)methylideneamino]thiourea
SMILESOc1ccc(C=NNC(=S)NC2CCCCC2)c(O)c1O
InChIInChI=1S/C14H19N3O3S/c18-11-7-6-9(12(19)13(11)20)8-15-17-14(21)16-10-4-2-1-3-5-10/h6-8,10,18-20H,1-5H2,(H2,16,17,21)
InChIKeyNMNQBOSHRSWNOE-UHFFFAOYSA-N
XLogP1.93
TPSA97.11 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-cyclohexyl-3-[(2,3,4-trihydroxyphenyl)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

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[(2,3,4-trihydroxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-cyclohexyl-3-[(2,3,4-trihydroxyphenyl)methylideneamino]thiourea (CID 137099658) is 1-cyclohexyl-3-[(2,3,4-trihydroxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-cyclohexyl-3-[(2,3,4-trihydroxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-cyclohexyl-3-[(2,3,4-trihydroxyphenyl)methylideneamino]thiourea is Oc1ccc(C=NNC(=S)NC2CCCCC2)c(O)c1O.
What is the InChIKey of 1-cyclohexyl-3-[(2,3,4-trihydroxyphenyl)methylideneamino]thiourea?
The InChIKey is NMNQBOSHRSWNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c18-11-7-6-9(12(19)13(11)20)8-15-17-14(21)16-10-4-2-1-3-5-10/h6-8,10,18-20H,1-5H2,(H2,16,17,21).
What are the key properties of 1-cyclohexyl-3-[(2,3,4-trihydroxyphenyl)methylideneamino]thiourea?
1-cyclohexyl-3-[(2,3,4-trihydroxyphenyl)methylideneamino]thiourea has a molecular weight of 309.39 g/mol, XLogP of 1.93, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[(2,3,4-trihydroxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 137099658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).