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

C12H25N3S — CID 2452878

IUPAC1-[2-(dimethylamino)ethyl]-3-(4-methylcyclohexyl)thiourea
SMILESCC1CCC(NC(=S)NCCN(C)C)CC1
InChIInChI=1S/C12H25N3S/c1-10-4-6-11(7-5-10)14-12(16)13-8-9-15(2)3/h10-11H,4-9H2,1-3H3,(H2,13,14,16)
InChIKeyFKRKIBYHJIVKLS-UHFFFAOYSA-N
MW243.42 g/mol
LogP1.59
Rot. Bonds4

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

1-[2-(dimethylamino)ethyl]-3-(4-methylcyclohexyl)thiourea (PubChem CID 2452878) has the molecular formula C12H25N3S and a molecular weight of 243.42 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-3-(4-methylcyclohexyl)thiourea.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-3-(4-methylcyclohexyl)thiourea
PubChem CID2452878
Molecular FormulaC12H25N3S
Molecular Weight243.42 g/mol
Exact Mass243.18
IUPAC Name1-[2-(dimethylamino)ethyl]-3-(4-methylcyclohexyl)thiourea
SMILESCC1CCC(NC(=S)NCCN(C)C)CC1
InChIInChI=1S/C12H25N3S/c1-10-4-6-11(7-5-10)14-12(16)13-8-9-15(2)3/h10-11H,4-9H2,1-3H3,(H2,13,14,16)
InChIKeyFKRKIBYHJIVKLS-UHFFFAOYSA-N
XLogP1.59
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.42
LogP ≤ 51.59
H-Bond Donors ≤ 52
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-(4-methylcyclohexyl)thiourea?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-3-(4-methylcyclohexyl)thiourea (CID 2452878) is 1-[2-(dimethylamino)ethyl]-3-(4-methylcyclohexyl)thiourea.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-3-(4-methylcyclohexyl)thiourea?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-3-(4-methylcyclohexyl)thiourea is CC1CCC(NC(=S)NCCN(C)C)CC1.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-3-(4-methylcyclohexyl)thiourea?
The InChIKey is FKRKIBYHJIVKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3S/c1-10-4-6-11(7-5-10)14-12(16)13-8-9-15(2)3/h10-11H,4-9H2,1-3H3,(H2,13,14,16).
What are the key properties of 1-[2-(dimethylamino)ethyl]-3-(4-methylcyclohexyl)thiourea?
1-[2-(dimethylamino)ethyl]-3-(4-methylcyclohexyl)thiourea has a molecular weight of 243.42 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-3-(4-methylcyclohexyl)thiourea is sourced from PubChem (CID 2452878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).