1-tert-butyl-3-[(2-propoxyphenyl)methylideneamino]thiourea

C15H23N3OS — CID 2725353

IUPAC1-tert-butyl-3-[(2-propoxyphenyl)methylideneamino]thiourea
SMILESCCCOc1ccccc1C=NNC(=S)NC(C)(C)C
InChIInChI=1S/C15H23N3OS/c1-5-10-19-13-9-7-6-8-12(13)11-16-18-14(20)17-15(2,3)4/h6-9,11H,5,10H2,1-4H3,(H2,17,18,20)
InChIKeyNCEQDTRWYOAWHU-UHFFFAOYSA-N
MW293.44 g/mol
LogP3.07
Rot. Bonds5

About 1-tert-butyl-3-[(2-propoxyphenyl)methylideneamino]thiourea

1-tert-butyl-3-[(2-propoxyphenyl)methylideneamino]thiourea (PubChem CID 2725353) has the molecular formula C15H23N3OS and a molecular weight of 293.44 g/mol. Its IUPAC name is 1-tert-butyl-3-[(2-propoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-[(2-propoxyphenyl)methylideneamino]thiourea
PubChem CID2725353
Molecular FormulaC15H23N3OS
Molecular Weight293.44 g/mol
Exact Mass293.16
IUPAC Name1-tert-butyl-3-[(2-propoxyphenyl)methylideneamino]thiourea
SMILESCCCOc1ccccc1C=NNC(=S)NC(C)(C)C
InChIInChI=1S/C15H23N3OS/c1-5-10-19-13-9-7-6-8-12(13)11-16-18-14(20)17-15(2,3)4/h6-9,11H,5,10H2,1-4H3,(H2,17,18,20)
InChIKeyNCEQDTRWYOAWHU-UHFFFAOYSA-N
XLogP3.07
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.44
LogP ≤ 53.07
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 1-tert-butyl-3-[(2-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

1-cyclohexyl-3-[(Z)-(2-propoxyphenyl)methylideneamino]thiourea
CID 112538714
1,3-bis[(E)-(2-propoxyphenyl)methylideneamino]urea
CID 5332460
1-methyl-3-[(E)-(2-pentoxyphenyl)methylideneamino]thiourea
CID 110338496
1-tert-butyl-3-[(3-methoxy-2-phenylmethoxyphenyl)methylideneamino]thiourea
CID 2798118
4-methyl-N-[(2-propoxyphenyl)methylideneamino]benzamide
CID 5131862
1-[(E)-(2-heptoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 110508310
N-[(2-propoxyphenyl)methylideneamino]cyclopropanecarboxamide
CID 24819076
4-hydroxy-N-[(2-propoxyphenyl)methylideneamino]benzamide
CID 4300474
N-[(2-ethoxyphenyl)methylideneamino]-2-propoxybenzamide
CID 4931430
1-[(Z)-(2-ethoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 6085782
1-cyclohexyl-3-[(Z)-(2-heptoxyphenyl)methylideneamino]thiourea
CID 110534061
1-methyl-3-[(2-phenylmethoxyphenyl)methylideneamino]thiourea
CID 4159494

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[(2-propoxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-tert-butyl-3-[(2-propoxyphenyl)methylideneamino]thiourea (CID 2725353) is 1-tert-butyl-3-[(2-propoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-tert-butyl-3-[(2-propoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-tert-butyl-3-[(2-propoxyphenyl)methylideneamino]thiourea is CCCOc1ccccc1C=NNC(=S)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-3-[(2-propoxyphenyl)methylideneamino]thiourea?
The InChIKey is NCEQDTRWYOAWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3OS/c1-5-10-19-13-9-7-6-8-12(13)11-16-18-14(20)17-15(2,3)4/h6-9,11H,5,10H2,1-4H3,(H2,17,18,20).
What are the key properties of 1-tert-butyl-3-[(2-propoxyphenyl)methylideneamino]thiourea?
1-tert-butyl-3-[(2-propoxyphenyl)methylideneamino]thiourea has a molecular weight of 293.44 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[(2-propoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 2725353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).