1-[2-(dimethylamino)ethyl]-3-methyl-1-(4-methylcyclohexyl)thiourea

C13H27N3S — CID 58662152

IUPAC1-[2-(dimethylamino)ethyl]-3-methyl-1-(4-methylcyclohexyl)thiourea
SMILESCNC(=S)N(CCN(C)C)C1CCC(C)CC1
InChIInChI=1S/C13H27N3S/c1-11-5-7-12(8-6-11)16(13(17)14-2)10-9-15(3)4/h11-12H,5-10H2,1-4H3,(H,14,17)
InChIKeyGNHCREQYUACXEF-UHFFFAOYSA-N
MW257.45 g/mol
LogP1.93
Rot. Bonds4

About 1-[2-(dimethylamino)ethyl]-3-methyl-1-(4-methylcyclohexyl)thiourea

1-[2-(dimethylamino)ethyl]-3-methyl-1-(4-methylcyclohexyl)thiourea (PubChem CID 58662152) has the molecular formula C13H27N3S and a molecular weight of 257.45 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-3-methyl-1-(4-methylcyclohexyl)thiourea.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-3-methyl-1-(4-methylcyclohexyl)thiourea
PubChem CID58662152
Molecular FormulaC13H27N3S
Molecular Weight257.45 g/mol
Exact Mass257.19
IUPAC Name1-[2-(dimethylamino)ethyl]-3-methyl-1-(4-methylcyclohexyl)thiourea
SMILESCNC(=S)N(CCN(C)C)C1CCC(C)CC1
InChIInChI=1S/C13H27N3S/c1-11-5-7-12(8-6-11)16(13(17)14-2)10-9-15(3)4/h11-12H,5-10H2,1-4H3,(H,14,17)
InChIKeyGNHCREQYUACXEF-UHFFFAOYSA-N
XLogP1.93
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.45
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-3-methyl-1-(4-methylcyclohexyl)thiourea?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-3-methyl-1-(4-methylcyclohexyl)thiourea (CID 58662152) is 1-[2-(dimethylamino)ethyl]-3-methyl-1-(4-methylcyclohexyl)thiourea.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-3-methyl-1-(4-methylcyclohexyl)thiourea?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-3-methyl-1-(4-methylcyclohexyl)thiourea is CNC(=S)N(CCN(C)C)C1CCC(C)CC1.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-3-methyl-1-(4-methylcyclohexyl)thiourea?
The InChIKey is GNHCREQYUACXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3S/c1-11-5-7-12(8-6-11)16(13(17)14-2)10-9-15(3)4/h11-12H,5-10H2,1-4H3,(H,14,17).
What are the key properties of 1-[2-(dimethylamino)ethyl]-3-methyl-1-(4-methylcyclohexyl)thiourea?
1-[2-(dimethylamino)ethyl]-3-methyl-1-(4-methylcyclohexyl)thiourea has a molecular weight of 257.45 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-3-methyl-1-(4-methylcyclohexyl)thiourea is sourced from PubChem (CID 58662152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).