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

C13H22N4S — CID 113218694

IUPAC3-cyclohexyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]thiourea
SMILESCN(Cc1cnn(C)c1)C(=S)NC1CCCCC1
InChIInChI=1S/C13H22N4S/c1-16(9-11-8-14-17(2)10-11)13(18)15-12-6-4-3-5-7-12/h8,10,12H,3-7,9H2,1-2H3,(H,15,18)
InChIKeyCDBZKXQGFOMMHX-UHFFFAOYSA-N
MW266.41 g/mol
LogP2.06
Rot. Bonds3

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

3-cyclohexyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]thiourea (PubChem CID 113218694) has the molecular formula C13H22N4S and a molecular weight of 266.41 g/mol. Its IUPAC name is 3-cyclohexyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]thiourea.

Molecular Properties

Compound Name3-cyclohexyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]thiourea
PubChem CID113218694
Molecular FormulaC13H22N4S
Molecular Weight266.41 g/mol
Exact Mass266.16
IUPAC Name3-cyclohexyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]thiourea
SMILESCN(Cc1cnn(C)c1)C(=S)NC1CCCCC1
InChIInChI=1S/C13H22N4S/c1-16(9-11-8-14-17(2)10-11)13(18)15-12-6-4-3-5-7-12/h8,10,12H,3-7,9H2,1-2H3,(H,15,18)
InChIKeyCDBZKXQGFOMMHX-UHFFFAOYSA-N
XLogP2.06
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-cyclopentyl-1-methylthiourea
CID 116507158
N-cyclopropyl-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetamide
CID 22196200
1-cyclohexyl-3-[(1-methylpyrazol-4-yl)methyl]urea
CID 2932925
3-amino-2-cyclohexyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 104885302
3-cyclohexyl-1-methyl-1-(1H-1,2,4-triazol-5-ylmethyl)thiourea
CID 116508875
1-cyclohexyl-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]ethanol
CID 104752674
2-[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 3361482
1-cyclopentyl-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 110989999
3-cyclopentyl-1-[(3-methoxyphenyl)methyl]-1-methylthiourea
CID 116507613
1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea
CID 60703151
1-cyclohexyl-N-ethyl-N'-methyl-N'-[(1-methylpyrazol-4-yl)methyl]ethane-1,2-diamine
CID 104745255
2-(cyclopropylmethylamino)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide
CID 54869359

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]thiourea?
The IUPAC name of 3-cyclohexyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]thiourea (CID 113218694) is 3-cyclohexyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]thiourea.
What is the SMILES notation for 3-cyclohexyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]thiourea?
The canonical SMILES for 3-cyclohexyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]thiourea is CN(Cc1cnn(C)c1)C(=S)NC1CCCCC1.
What is the InChIKey of 3-cyclohexyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]thiourea?
The InChIKey is CDBZKXQGFOMMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4S/c1-16(9-11-8-14-17(2)10-11)13(18)15-12-6-4-3-5-7-12/h8,10,12H,3-7,9H2,1-2H3,(H,15,18).
What are the key properties of 3-cyclohexyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]thiourea?
3-cyclohexyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]thiourea has a molecular weight of 266.41 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]thiourea is sourced from PubChem (CID 113218694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).