3-cyclohexyl-1-[(3R)-1,1-dioxothiolan-3-yl]-1-(pyridin-3-ylmethyl)thiourea

C17H25N3O2S2 — CID 51430350

IUPAC3-cyclohexyl-1-[(3R)-1,1-dioxothiolan-3-yl]-1-(pyridin-3-ylmethyl)thiourea
SMILESO=S1(=O)CC[C@@H](N(Cc2cccnc2)C(=S)NC2CCCCC2)C1
InChIInChI=1S/C17H25N3O2S2/c21-24(22)10-8-16(13-24)20(12-14-5-4-9-18-11-14)17(23)19-15-6-2-1-3-7-15/h4-5,9,11,15-16H,1-3,6-8,10,12-13H2,(H,19,23)/t16-/m1/s1
InChIKeyXVMZLGPQVHELEG-MRXNPFEDSA-N
MW367.54 g/mol
LogP2.28
Rot. Bonds4

About 3-cyclohexyl-1-[(3R)-1,1-dioxothiolan-3-yl]-1-(pyridin-3-ylmethyl)thiourea

3-cyclohexyl-1-[(3R)-1,1-dioxothiolan-3-yl]-1-(pyridin-3-ylmethyl)thiourea (PubChem CID 51430350) has the molecular formula C17H25N3O2S2 and a molecular weight of 367.54 g/mol. Its IUPAC name is 3-cyclohexyl-1-[(3R)-1,1-dioxothiolan-3-yl]-1-(pyridin-3-ylmethyl)thiourea.

Molecular Properties

Compound Name3-cyclohexyl-1-[(3R)-1,1-dioxothiolan-3-yl]-1-(pyridin-3-ylmethyl)thiourea
PubChem CID51430350
Molecular FormulaC17H25N3O2S2
Molecular Weight367.54 g/mol
Exact Mass367.14
IUPAC Name3-cyclohexyl-1-[(3R)-1,1-dioxothiolan-3-yl]-1-(pyridin-3-ylmethyl)thiourea
SMILESO=S1(=O)CC[C@@H](N(Cc2cccnc2)C(=S)NC2CCCCC2)C1
InChIInChI=1S/C17H25N3O2S2/c21-24(22)10-8-16(13-24)20(12-14-5-4-9-18-11-14)17(23)19-15-6-2-1-3-7-15/h4-5,9,11,15-16H,1-3,6-8,10,12-13H2,(H,19,23)/t16-/m1/s1
InChIKeyXVMZLGPQVHELEG-MRXNPFEDSA-N
XLogP2.28
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.54
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-cyclopropyl-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea
CID 8677912
3-cycloheptyl-1-(pyridin-3-ylmethyl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 17383941
1-benzyl-3-cyclooctyl-1-(pyridin-3-ylmethyl)thiourea
CID 17065496
3-cyclopentyl-1-cyclopropyl-1-(pyridin-3-ylmethyl)urea
CID 71937848
N-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-N-(pyridin-3-ylmethyl)pentanamide
CID 95740479
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-ethylphenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 164638269
1-(2-cyanoethyl)-3-cyclohexyl-1-(pyridin-3-ylmethyl)thiourea
CID 3968740
1-benzyl-3-cyclooctyl-1-(1-methylpiperidin-4-yl)thiourea
CID 17065687
N-(1,1-dioxothiolan-3-yl)-3-(1H-indol-5-yl)-N-(pyridin-3-ylmethyl)propanamide
CID 126772219
3-cyclohexyl-1-(1,1-dioxothiolan-3-yl)-1-methylthiourea
CID 115573005
N-(1,1-dioxothiolan-3-yl)-2-(5-methyl-2-propan-2-ylphenoxy)-N-(pyridin-3-ylmethyl)acetamide
CID 138998223
1-cyclopentyl-3-(3,5-dimethylphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 4605264

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-[(3R)-1,1-dioxothiolan-3-yl]-1-(pyridin-3-ylmethyl)thiourea?
The IUPAC name of 3-cyclohexyl-1-[(3R)-1,1-dioxothiolan-3-yl]-1-(pyridin-3-ylmethyl)thiourea (CID 51430350) is 3-cyclohexyl-1-[(3R)-1,1-dioxothiolan-3-yl]-1-(pyridin-3-ylmethyl)thiourea.
What is the SMILES notation for 3-cyclohexyl-1-[(3R)-1,1-dioxothiolan-3-yl]-1-(pyridin-3-ylmethyl)thiourea?
The canonical SMILES for 3-cyclohexyl-1-[(3R)-1,1-dioxothiolan-3-yl]-1-(pyridin-3-ylmethyl)thiourea is O=S1(=O)CC[C@@H](N(Cc2cccnc2)C(=S)NC2CCCCC2)C1.
What is the InChIKey of 3-cyclohexyl-1-[(3R)-1,1-dioxothiolan-3-yl]-1-(pyridin-3-ylmethyl)thiourea?
The InChIKey is XVMZLGPQVHELEG-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H25N3O2S2/c21-24(22)10-8-16(13-24)20(12-14-5-4-9-18-11-14)17(23)19-15-6-2-1-3-7-15/h4-5,9,11,15-16H,1-3,6-8,10,12-13H2,(H,19,23)/t16-/m1/s1.
What are the key properties of 3-cyclohexyl-1-[(3R)-1,1-dioxothiolan-3-yl]-1-(pyridin-3-ylmethyl)thiourea?
3-cyclohexyl-1-[(3R)-1,1-dioxothiolan-3-yl]-1-(pyridin-3-ylmethyl)thiourea has a molecular weight of 367.54 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-[(3R)-1,1-dioxothiolan-3-yl]-1-(pyridin-3-ylmethyl)thiourea is sourced from PubChem (CID 51430350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).