1-cyclopentyl-3-[3-(3,5-dimethoxyphenyl)propanoylamino]thiourea

C17H25N3O3S — CID 9090148

IUPAC1-cyclopentyl-3-[3-(3,5-dimethoxyphenyl)propanoylamino]thiourea
SMILESCOc1cc(CCC(=O)NNC(=S)NC2CCCC2)cc(OC)c1
InChIInChI=1S/C17H25N3O3S/c1-22-14-9-12(10-15(11-14)23-2)7-8-16(21)19-20-17(24)18-13-5-3-4-6-13/h9-11,13H,3-8H2,1-2H3,(H,19,21)(H2,18,20,24)
InChIKeyNMHPPBQPTJWVGA-UHFFFAOYSA-N
MW351.47 g/mol
LogP2.07
Rot. Bonds6

About 1-cyclopentyl-3-[3-(3,5-dimethoxyphenyl)propanoylamino]thiourea

1-cyclopentyl-3-[3-(3,5-dimethoxyphenyl)propanoylamino]thiourea (PubChem CID 9090148) has the molecular formula C17H25N3O3S and a molecular weight of 351.47 g/mol. Its IUPAC name is 1-cyclopentyl-3-[3-(3,5-dimethoxyphenyl)propanoylamino]thiourea.

Molecular Properties

Compound Name1-cyclopentyl-3-[3-(3,5-dimethoxyphenyl)propanoylamino]thiourea
PubChem CID9090148
Molecular FormulaC17H25N3O3S
Molecular Weight351.47 g/mol
Exact Mass351.16
IUPAC Name1-cyclopentyl-3-[3-(3,5-dimethoxyphenyl)propanoylamino]thiourea
SMILESCOc1cc(CCC(=O)NNC(=S)NC2CCCC2)cc(OC)c1
InChIInChI=1S/C17H25N3O3S/c1-22-14-9-12(10-15(11-14)23-2)7-8-16(21)19-20-17(24)18-13-5-3-4-6-13/h9-11,13H,3-8H2,1-2H3,(H,19,21)(H2,18,20,24)
InChIKeyNMHPPBQPTJWVGA-UHFFFAOYSA-N
XLogP2.07
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-cyclopentyl-3-[3-(4-methoxyphenyl)propanoylamino]thiourea
CID 971187
3-(3,5-dimethoxyphenyl)-N-piperidin-3-ylpropanamide;hydrochloride
CID 119425554
cis-(1R,2S)-2-[3-(3,5-dimethoxyphenyl)propanoylamino]cyclohexane-1-carboxamide
CID 96528414
2-[2-[3-(3,5-dimethoxyphenyl)propanoyl]hydrazinyl]-2-oxo-N-propan-2-ylacetamide
CID 8532198
N-cyclopropyl-2-[3-(3,5-dimethoxyphenyl)propanoylamino]benzamide
CID 26707492
1-cyclopentyl-3-(propanoylamino)thiourea
CID 17372527
N'-[2-(1-adamantyl)acetyl]-3-(3,5-dimethoxyphenyl)propanehydrazide
CID 9086066
3-(3,5-dimethoxyphenyl)-N'-[2-(1,1-dioxothiolan-3-yl)acetyl]propanehydrazide
CID 46463274
2-[3-(aminomethyl)-5-methoxyphenoxy]-N-cyclopentylacetamide
CID 103565946
1-cyclohexyl-3-[(2-phenoxyacetyl)amino]thiourea
CID 19167980
N-cyclopentyl-3,5-dimethoxybenzamide
CID 2303723
3-(3,5-dimethoxyphenyl)-1-[4-(methylamino)piperidin-1-yl]propan-1-one
CID 119560882

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-[3-(3,5-dimethoxyphenyl)propanoylamino]thiourea?
The IUPAC name of 1-cyclopentyl-3-[3-(3,5-dimethoxyphenyl)propanoylamino]thiourea (CID 9090148) is 1-cyclopentyl-3-[3-(3,5-dimethoxyphenyl)propanoylamino]thiourea.
What is the SMILES notation for 1-cyclopentyl-3-[3-(3,5-dimethoxyphenyl)propanoylamino]thiourea?
The canonical SMILES for 1-cyclopentyl-3-[3-(3,5-dimethoxyphenyl)propanoylamino]thiourea is COc1cc(CCC(=O)NNC(=S)NC2CCCC2)cc(OC)c1.
What is the InChIKey of 1-cyclopentyl-3-[3-(3,5-dimethoxyphenyl)propanoylamino]thiourea?
The InChIKey is NMHPPBQPTJWVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3S/c1-22-14-9-12(10-15(11-14)23-2)7-8-16(21)19-20-17(24)18-13-5-3-4-6-13/h9-11,13H,3-8H2,1-2H3,(H,19,21)(H2,18,20,24).
What are the key properties of 1-cyclopentyl-3-[3-(3,5-dimethoxyphenyl)propanoylamino]thiourea?
1-cyclopentyl-3-[3-(3,5-dimethoxyphenyl)propanoylamino]thiourea has a molecular weight of 351.47 g/mol, XLogP of 2.07, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-[3-(3,5-dimethoxyphenyl)propanoylamino]thiourea is sourced from PubChem (CID 9090148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).