1-cyclohexyl-3-[3-[(1S)-1-phenylethoxy]propyl]thiourea

C18H28N2OS — CID 8559793

IUPAC1-cyclohexyl-3-[3-[(1S)-1-phenylethoxy]propyl]thiourea
SMILESC[C@H](OCCCNC(=S)NC1CCCCC1)c1ccccc1
InChIInChI=1S/C18H28N2OS/c1-15(16-9-4-2-5-10-16)21-14-8-13-19-18(22)20-17-11-6-3-7-12-17/h2,4-5,9-10,15,17H,3,6-8,11-14H2,1H3,(H2,19,20,22)/t15-/m0/s1
InChIKeyPTNZRKLQPYLKOC-HNNXBMFYSA-N
MW320.50 g/mol
LogP3.95
Rot. Bonds7

About 1-cyclohexyl-3-[3-[(1S)-1-phenylethoxy]propyl]thiourea

1-cyclohexyl-3-[3-[(1S)-1-phenylethoxy]propyl]thiourea (PubChem CID 8559793) has the molecular formula C18H28N2OS and a molecular weight of 320.50 g/mol. Its IUPAC name is 1-cyclohexyl-3-[3-[(1S)-1-phenylethoxy]propyl]thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-[3-[(1S)-1-phenylethoxy]propyl]thiourea
PubChem CID8559793
Molecular FormulaC18H28N2OS
Molecular Weight320.50 g/mol
Exact Mass320.19
IUPAC Name1-cyclohexyl-3-[3-[(1S)-1-phenylethoxy]propyl]thiourea
SMILESC[C@H](OCCCNC(=S)NC1CCCCC1)c1ccccc1
InChIInChI=1S/C18H28N2OS/c1-15(16-9-4-2-5-10-16)21-14-8-13-19-18(22)20-17-11-6-3-7-12-17/h2,4-5,9-10,15,17H,3,6-8,11-14H2,1H3,(H2,19,20,22)/t15-/m0/s1
InChIKeyPTNZRKLQPYLKOC-HNNXBMFYSA-N
XLogP3.95
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.50
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-cyclohexyl-3-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111403532
1-cyclopentyl-3-(3,3-diphenylpropyl)thiourea
CID 892266
N-cyclohexyl-2-[[ethylamino-[3-(1-phenylethoxy)propylamino]methylidene]amino]acetamide
CID 111403503
1-(3,4-dimethylphenyl)-3-[3-[(1R)-1-phenylethoxy]propyl]thiourea
CID 8559853
1-cyclododecyl-3-(2-phenylethyl)thiourea
CID 17298455
1-cyclohexyl-3-(1-phenylethyl)thiourea
CID 2788079
1-cyclohexyl-3-[(1S)-1-phenylethyl]thiourea
CID 724020
1-cycloheptyl-3-[4-(cyclohexylcarbamothioylamino)butyl]thiourea
CID 131972404
2-(3-acetamidopiperidin-1-yl)-N-[3-(1-phenylethoxy)propyl]acetamide
CID 87017788
2-(4-cyclohexyloxypiperidin-1-yl)-N-[3-(1-phenylethoxy)propyl]acetamide
CID 86873846
3-amino-N-[3-(1-phenylethoxy)propyl]cyclohexane-1-carboxamide;hydrochloride
CID 119693830
N-[3-(1-phenylethoxy)propyl]piperidine-3-carboxamide;hydrochloride
CID 119273576

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[3-[(1S)-1-phenylethoxy]propyl]thiourea?
The IUPAC name of 1-cyclohexyl-3-[3-[(1S)-1-phenylethoxy]propyl]thiourea (CID 8559793) is 1-cyclohexyl-3-[3-[(1S)-1-phenylethoxy]propyl]thiourea.
What is the SMILES notation for 1-cyclohexyl-3-[3-[(1S)-1-phenylethoxy]propyl]thiourea?
The canonical SMILES for 1-cyclohexyl-3-[3-[(1S)-1-phenylethoxy]propyl]thiourea is C[C@H](OCCCNC(=S)NC1CCCCC1)c1ccccc1.
What is the InChIKey of 1-cyclohexyl-3-[3-[(1S)-1-phenylethoxy]propyl]thiourea?
The InChIKey is PTNZRKLQPYLKOC-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H28N2OS/c1-15(16-9-4-2-5-10-16)21-14-8-13-19-18(22)20-17-11-6-3-7-12-17/h2,4-5,9-10,15,17H,3,6-8,11-14H2,1H3,(H2,19,20,22)/t15-/m0/s1.
What are the key properties of 1-cyclohexyl-3-[3-[(1S)-1-phenylethoxy]propyl]thiourea?
1-cyclohexyl-3-[3-[(1S)-1-phenylethoxy]propyl]thiourea has a molecular weight of 320.50 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[3-[(1S)-1-phenylethoxy]propyl]thiourea is sourced from PubChem (CID 8559793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).