1-pentan-3-yl-3-(3-prop-2-enoxyphenyl)thiourea

C15H22N2OS — CID 100755285

IUPAC1-pentan-3-yl-3-(3-prop-2-enoxyphenyl)thiourea
SMILESC=CCOc1cccc(NC(=S)NC(CC)CC)c1
InChIInChI=1S/C15H22N2OS/c1-4-10-18-14-9-7-8-13(11-14)17-15(19)16-12(5-2)6-3/h4,7-9,11-12H,1,5-6,10H2,2-3H3,(H2,16,17,19)
InChIKeyMNTNJAQVIFVEPL-UHFFFAOYSA-N
MW278.42 g/mol
LogP3.73
Rot. Bonds7

About 1-pentan-3-yl-3-(3-prop-2-enoxyphenyl)thiourea

1-pentan-3-yl-3-(3-prop-2-enoxyphenyl)thiourea (PubChem CID 100755285) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is 1-pentan-3-yl-3-(3-prop-2-enoxyphenyl)thiourea.

Molecular Properties

Compound Name1-pentan-3-yl-3-(3-prop-2-enoxyphenyl)thiourea
PubChem CID100755285
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC Name1-pentan-3-yl-3-(3-prop-2-enoxyphenyl)thiourea
SMILESC=CCOc1cccc(NC(=S)NC(CC)CC)c1
InChIInChI=1S/C15H22N2OS/c1-4-10-18-14-9-7-8-13(11-14)17-15(19)16-12(5-2)6-3/h4,7-9,11-12H,1,5-6,10H2,2-3H3,(H2,16,17,19)
InChIKeyMNTNJAQVIFVEPL-UHFFFAOYSA-N
XLogP3.73
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-pentan-3-yl-3-(3-prop-2-enoxyphenyl)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-[(2R)-1-phenoxypropan-2-yl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100750799
1-[(R)-(4-methylphenyl)-phenylmethyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100661315
1-[(2S)-1-(2-methoxyphenoxy)propan-2-yl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100751806
1-[(2R)-2-benzylbutyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100705513
3-methyl-N-[(3-prop-2-enoxyphenyl)carbamothioyl]butanamide
CID 17086830
1-cyclopropyl-3-(3-prop-2-enoxyphenyl)thiourea
CID 47511985
1-(1-ethylcyclopentyl)-3-(3-prop-2-enoxyphenyl)thiourea
CID 100771289
1-[(3-methylphenyl)methyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100628390
1-(3-prop-2-enoxyphenyl)-3-(pyridin-4-ylmethyl)thiourea
CID 100596497
1-[1-(4-piperidin-1-ylphenyl)ethyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 133155007
N-butan-2-yl-2-(3-prop-2-enoxyanilino)acetamide
CID 54826343
1-[(1R)-1-(4-morpholin-4-ylphenyl)ethyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100764293

Frequently Asked Questions

What is the IUPAC name of 1-pentan-3-yl-3-(3-prop-2-enoxyphenyl)thiourea?
The IUPAC name of 1-pentan-3-yl-3-(3-prop-2-enoxyphenyl)thiourea (CID 100755285) is 1-pentan-3-yl-3-(3-prop-2-enoxyphenyl)thiourea.
What is the SMILES notation for 1-pentan-3-yl-3-(3-prop-2-enoxyphenyl)thiourea?
The canonical SMILES for 1-pentan-3-yl-3-(3-prop-2-enoxyphenyl)thiourea is C=CCOc1cccc(NC(=S)NC(CC)CC)c1.
What is the InChIKey of 1-pentan-3-yl-3-(3-prop-2-enoxyphenyl)thiourea?
The InChIKey is MNTNJAQVIFVEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS/c1-4-10-18-14-9-7-8-13(11-14)17-15(19)16-12(5-2)6-3/h4,7-9,11-12H,1,5-6,10H2,2-3H3,(H2,16,17,19).
What are the key properties of 1-pentan-3-yl-3-(3-prop-2-enoxyphenyl)thiourea?
1-pentan-3-yl-3-(3-prop-2-enoxyphenyl)thiourea has a molecular weight of 278.42 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentan-3-yl-3-(3-prop-2-enoxyphenyl)thiourea is sourced from PubChem (CID 100755285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).