1-cyclohexyl-3-[(4-methylthiophen-3-yl)methyl]thiourea

C13H20N2S2 — CID 116509457

IUPAC1-cyclohexyl-3-[(4-methylthiophen-3-yl)methyl]thiourea
SMILESCc1cscc1CNC(=S)NC1CCCCC1
InChIInChI=1S/C13H20N2S2/c1-10-8-17-9-11(10)7-14-13(16)15-12-5-3-2-4-6-12/h8-9,12H,2-7H2,1H3,(H2,14,15,16)
InChIKeyBRNCTLDONOWEEO-UHFFFAOYSA-N
MW268.45 g/mol
LogP3.35
Rot. Bonds3

About 1-cyclohexyl-3-[(4-methylthiophen-3-yl)methyl]thiourea

1-cyclohexyl-3-[(4-methylthiophen-3-yl)methyl]thiourea (PubChem CID 116509457) has the molecular formula C13H20N2S2 and a molecular weight of 268.45 g/mol. Its IUPAC name is 1-cyclohexyl-3-[(4-methylthiophen-3-yl)methyl]thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-[(4-methylthiophen-3-yl)methyl]thiourea
PubChem CID116509457
Molecular FormulaC13H20N2S2
Molecular Weight268.45 g/mol
Exact Mass268.11
IUPAC Name1-cyclohexyl-3-[(4-methylthiophen-3-yl)methyl]thiourea
SMILESCc1cscc1CNC(=S)NC1CCCCC1
InChIInChI=1S/C13H20N2S2/c1-10-8-17-9-11(10)7-14-13(16)15-12-5-3-2-4-6-12/h8-9,12H,2-7H2,1H3,(H2,14,15,16)
InChIKeyBRNCTLDONOWEEO-UHFFFAOYSA-N
XLogP3.35
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.45
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-methylthiophen-3-yl)methyl]cycloheptanamine
CID 79803205
N-[(4-methylthiophen-3-yl)methyl]cyclopentanamine
CID 79803372
1-ethyl-3-[(4-methylthiophen-3-yl)methyl]thiourea
CID 116509465
1-cyclopentyl-3-[(3-methyl-4-pyridinyl)methyl]thiourea
CID 114699391
1-cyclohexyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]thiourea
CID 106380576
1-cyclohexyl-3-[[2-(trifluoromethyl)phenyl]methyl]thiourea
CID 115596868
1-[(4-chlorophenyl)methyl]-3-cyclododecylthiourea
CID 19652517
1-[(4-chlorophenyl)methyl]-3-cyclooctylthiourea
CID 19650547
1-cyclopentyl-3-[(5-methyl-1,3-oxazol-2-yl)methyl]thiourea
CID 106370549
1-cyclohexyl-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]thiourea
CID 113226459
1-cyclopentyl-3-[[2-(trifluoromethyl)phenyl]methyl]thiourea
CID 116508388
1-cyclopentyl-3-(pyridin-2-ylmethyl)thiourea
CID 19686556

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[(4-methylthiophen-3-yl)methyl]thiourea?
The IUPAC name of 1-cyclohexyl-3-[(4-methylthiophen-3-yl)methyl]thiourea (CID 116509457) is 1-cyclohexyl-3-[(4-methylthiophen-3-yl)methyl]thiourea.
What is the SMILES notation for 1-cyclohexyl-3-[(4-methylthiophen-3-yl)methyl]thiourea?
The canonical SMILES for 1-cyclohexyl-3-[(4-methylthiophen-3-yl)methyl]thiourea is Cc1cscc1CNC(=S)NC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-[(4-methylthiophen-3-yl)methyl]thiourea?
The InChIKey is BRNCTLDONOWEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2S2/c1-10-8-17-9-11(10)7-14-13(16)15-12-5-3-2-4-6-12/h8-9,12H,2-7H2,1H3,(H2,14,15,16).
What are the key properties of 1-cyclohexyl-3-[(4-methylthiophen-3-yl)methyl]thiourea?
1-cyclohexyl-3-[(4-methylthiophen-3-yl)methyl]thiourea has a molecular weight of 268.45 g/mol, XLogP of 3.35, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[(4-methylthiophen-3-yl)methyl]thiourea is sourced from PubChem (CID 116509457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).