1-[(2-hydroxy-4-propoxyphenyl)methylideneamino]-3-propan-2-ylthiourea

C14H21N3O2S — CID 4573114

IUPAC1-[(2-hydroxy-4-propoxyphenyl)methylideneamino]-3-propan-2-ylthiourea
SMILESCCCOc1ccc(C=NNC(=S)NC(C)C)c(O)c1
InChIInChI=1S/C14H21N3O2S/c1-4-7-19-12-6-5-11(13(18)8-12)9-15-17-14(20)16-10(2)3/h5-6,8-10,18H,4,7H2,1-3H3,(H2,16,17,20)
InChIKeyOPNJOZGQRLRLRL-UHFFFAOYSA-N
MW295.41 g/mol
LogP2.39
Rot. Bonds6

About 1-[(2-hydroxy-4-propoxyphenyl)methylideneamino]-3-propan-2-ylthiourea

1-[(2-hydroxy-4-propoxyphenyl)methylideneamino]-3-propan-2-ylthiourea (PubChem CID 4573114) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is 1-[(2-hydroxy-4-propoxyphenyl)methylideneamino]-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-[(2-hydroxy-4-propoxyphenyl)methylideneamino]-3-propan-2-ylthiourea
PubChem CID4573114
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name1-[(2-hydroxy-4-propoxyphenyl)methylideneamino]-3-propan-2-ylthiourea
SMILESCCCOc1ccc(C=NNC(=S)NC(C)C)c(O)c1
InChIInChI=1S/C14H21N3O2S/c1-4-7-19-12-6-5-11(13(18)8-12)9-15-17-14(20)16-10(2)3/h5-6,8-10,18H,4,7H2,1-3H3,(H2,16,17,20)
InChIKeyOPNJOZGQRLRLRL-UHFFFAOYSA-N
XLogP2.39
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[(2-hydroxy-4-propoxyphenyl)methylideneamino]-3-propan-2-ylthiourea 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

1-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 135717529
N-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 135591232
N-[(2-hydroxy-4-propoxyphenyl)methylideneamino]thiophene-2-carboxamide
CID 2643465
N-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]thiophene-2-carboxamide
CID 135614713
1-[(E)-(2-hydroxy-4-phenylmethoxyphenyl)methylideneamino]-3-methylthiourea
CID 139086277
2-(4-fluoroanilino)-N-[(Z)-(2-hydroxy-4-propoxyphenyl)methylideneamino]acetamide
CID 135884871
1-propan-2-yl-3-(4-propoxyphenyl)thiourea
CID 113345148
2-[[(1R)-1-phenylethyl]iminomethyl]-5-propoxyphenol
CID 135682513
2-[[(6-chloro-2-methylpyrimidin-4-yl)hydrazinylidene]methyl]-5-propoxyphenol
CID 3099282
2-[(E)-[(3-chloropyrazin-2-yl)hydrazinylidene]methyl]-5-propoxyphenol
CID 135504514
2-[(2-hydroxy-4-propoxyphenyl)methylideneamino]guanidine
CID 2387794
N-[(2-hydroxy-4-propoxyphenyl)methylideneamino]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide
CID 2368103

Frequently Asked Questions

What is the IUPAC name of 1-[(2-hydroxy-4-propoxyphenyl)methylideneamino]-3-propan-2-ylthiourea?
The IUPAC name of 1-[(2-hydroxy-4-propoxyphenyl)methylideneamino]-3-propan-2-ylthiourea (CID 4573114) is 1-[(2-hydroxy-4-propoxyphenyl)methylideneamino]-3-propan-2-ylthiourea.
What is the SMILES notation for 1-[(2-hydroxy-4-propoxyphenyl)methylideneamino]-3-propan-2-ylthiourea?
The canonical SMILES for 1-[(2-hydroxy-4-propoxyphenyl)methylideneamino]-3-propan-2-ylthiourea is CCCOc1ccc(C=NNC(=S)NC(C)C)c(O)c1.
What is the InChIKey of 1-[(2-hydroxy-4-propoxyphenyl)methylideneamino]-3-propan-2-ylthiourea?
The InChIKey is OPNJOZGQRLRLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-4-7-19-12-6-5-11(13(18)8-12)9-15-17-14(20)16-10(2)3/h5-6,8-10,18H,4,7H2,1-3H3,(H2,16,17,20).
What are the key properties of 1-[(2-hydroxy-4-propoxyphenyl)methylideneamino]-3-propan-2-ylthiourea?
1-[(2-hydroxy-4-propoxyphenyl)methylideneamino]-3-propan-2-ylthiourea has a molecular weight of 295.41 g/mol, XLogP of 2.39, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-hydroxy-4-propoxyphenyl)methylideneamino]-3-propan-2-ylthiourea is sourced from PubChem (CID 4573114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).