1-cyclohexyl-3-[(4-methylpiperidine-1-carbothioyl)amino]thiourea

C14H26N4S2 — CID 91732564

IUPAC1-cyclohexyl-3-[(4-methylpiperidine-1-carbothioyl)amino]thiourea
SMILESCC1CCN(C(=S)NNC(=S)NC2CCCCC2)CC1
InChIInChI=1S/C14H26N4S2/c1-11-7-9-18(10-8-11)14(20)17-16-13(19)15-12-5-3-2-4-6-12/h11-12H,2-10H2,1H3,(H,17,20)(H2,15,16,19)
InChIKeyMRQXLHMIFXRMKB-UHFFFAOYSA-N
MW314.52 g/mol
LogP2.30
Rot. Bonds1

About 1-cyclohexyl-3-[(4-methylpiperidine-1-carbothioyl)amino]thiourea

1-cyclohexyl-3-[(4-methylpiperidine-1-carbothioyl)amino]thiourea (PubChem CID 91732564) has the molecular formula C14H26N4S2 and a molecular weight of 314.52 g/mol. Its IUPAC name is 1-cyclohexyl-3-[(4-methylpiperidine-1-carbothioyl)amino]thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-[(4-methylpiperidine-1-carbothioyl)amino]thiourea
PubChem CID91732564
Molecular FormulaC14H26N4S2
Molecular Weight314.52 g/mol
Exact Mass314.16
IUPAC Name1-cyclohexyl-3-[(4-methylpiperidine-1-carbothioyl)amino]thiourea
SMILESCC1CCN(C(=S)NNC(=S)NC2CCCCC2)CC1
InChIInChI=1S/C14H26N4S2/c1-11-7-9-18(10-8-11)14(20)17-16-13(19)15-12-5-3-2-4-6-12/h11-12H,2-10H2,1H3,(H,17,20)(H2,15,16,19)
InChIKeyMRQXLHMIFXRMKB-UHFFFAOYSA-N
XLogP2.30
TPSA39.33 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.52
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-cyclohexyl-N'-(4-methyl-1-piperazinyl)thiourea
CID 830135
1-Amino-3-[3-(2-methylpiperidin-1-yl)propyl]thiourea
CID 43118346
1-Amino-3-(2-methyl-3-piperidin-1-ylpropyl)thiourea
CID 154325963
1-Amino-3-[3-(4-methylpiperidin-1-yl)propyl]thiourea
CID 154366293
1-Amino-3-(3-piperidin-1-ylbutyl)thiourea
CID 163709156
1-Amino-3-[3-(4-ethylpiperidin-1-yl)propyl]thiourea
CID 177717471
1-Cyclohexyl-3-(4-methylpiperazin-4-ium-1-yl)thiourea
CID 4744379
1-ethyl-3-[[(1R,2R)-2-methylcyclohexyl]carbamothioylamino]thiourea
CID 8626823
1-ethyl-3-[[(1S,2R)-2-methylcyclohexyl]carbamothioylamino]thiourea
CID 8626827
1-ethyl-3-[[(1R,2S)-2-methylcyclohexyl]carbamothioylamino]thiourea
CID 8626830
1-ethyl-3-[[(1S,2S)-2-methylcyclohexyl]carbamothioylamino]thiourea
CID 8626832
1-butyl-3-[[(1R,2R)-2-methylcyclohexyl]carbamothioylamino]thiourea
CID 8628245

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[(4-methylpiperidine-1-carbothioyl)amino]thiourea?
The IUPAC name of 1-cyclohexyl-3-[(4-methylpiperidine-1-carbothioyl)amino]thiourea (CID 91732564) is 1-cyclohexyl-3-[(4-methylpiperidine-1-carbothioyl)amino]thiourea.
What is the SMILES notation for 1-cyclohexyl-3-[(4-methylpiperidine-1-carbothioyl)amino]thiourea?
The canonical SMILES for 1-cyclohexyl-3-[(4-methylpiperidine-1-carbothioyl)amino]thiourea is CC1CCN(C(=S)NNC(=S)NC2CCCCC2)CC1.
What is the InChIKey of 1-cyclohexyl-3-[(4-methylpiperidine-1-carbothioyl)amino]thiourea?
The InChIKey is MRQXLHMIFXRMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4S2/c1-11-7-9-18(10-8-11)14(20)17-16-13(19)15-12-5-3-2-4-6-12/h11-12H,2-10H2,1H3,(H,17,20)(H2,15,16,19).
What are the key properties of 1-cyclohexyl-3-[(4-methylpiperidine-1-carbothioyl)amino]thiourea?
1-cyclohexyl-3-[(4-methylpiperidine-1-carbothioyl)amino]thiourea has a molecular weight of 314.52 g/mol, XLogP of 2.30, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[(4-methylpiperidine-1-carbothioyl)amino]thiourea is sourced from PubChem (CID 91732564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).