methyl 3-[[cyclohexyl(methyl)carbamothioyl]amino]thiophene-2-carboxylate

C14H20N2O2S2 — CID 4610977

IUPACmethyl 3-[[cyclohexyl(methyl)carbamothioyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=S)N(C)C1CCCCC1
InChIInChI=1S/C14H20N2O2S2/c1-16(10-6-4-3-5-7-10)14(19)15-11-8-9-20-12(11)13(17)18-2/h8-10H,3-7H2,1-2H3,(H,15,19)
InChIKeyICVATKSRSADSOO-UHFFFAOYSA-N
MW312.46 g/mol
LogP3.50
Rot. Bonds3

About methyl 3-[[cyclohexyl(methyl)carbamothioyl]amino]thiophene-2-carboxylate

methyl 3-[[cyclohexyl(methyl)carbamothioyl]amino]thiophene-2-carboxylate (PubChem CID 4610977) has the molecular formula C14H20N2O2S2 and a molecular weight of 312.46 g/mol. Its IUPAC name is methyl 3-[[cyclohexyl(methyl)carbamothioyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[cyclohexyl(methyl)carbamothioyl]amino]thiophene-2-carboxylate
PubChem CID4610977
Molecular FormulaC14H20N2O2S2
Molecular Weight312.46 g/mol
Exact Mass312.10
IUPAC Namemethyl 3-[[cyclohexyl(methyl)carbamothioyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=S)N(C)C1CCCCC1
InChIInChI=1S/C14H20N2O2S2/c1-16(10-6-4-3-5-7-10)14(19)15-11-8-9-20-12(11)13(17)18-2/h8-10H,3-7H2,1-2H3,(H,15,19)
InChIKeyICVATKSRSADSOO-UHFFFAOYSA-N
XLogP3.50
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl 3-[(4-carbamoylpiperidine-1-carbothioyl)amino]thiophene-2-carboxylate
CID 4610946
Methyl 3-[(cyclohexylcarbamoyl)amino]thiophene-2-carboxylate
CID 896453
Methyl 3-(methoxycarbothioylamino)thiophene-2-carboxylate
CID 2808356
Methyl 3-{[(4-fluoroanilino)carbonyl]amino}-2-thiophenecarboxylate
CID 11837143
Methyl 3-({[4-(2-fluorophenyl)piperazin-1-yl]carbonothioyl}amino)thiophene-2-carboxylate
CID 3389621
Methyl 3-[(4-methylpiperidine-1-carbothioyl)amino]thiophene-2-carboxylate
CID 4610944
Methyl 3-[(anilinocarbonothioyl)amino]thiophene-2-carboxylate
CID 6621269
Methyl 3-[(3-methylpiperidine-1-carbothioyl)amino]thiophene-2-carboxylate
CID 9550246
Methyl 3-[(piperidin-1-ylcarbonothioyl)amino]thiophene-2-carboxylate
CID 9551121
Methyl 3-{[(2-methylpiperidin-1-yl)carbonothioyl]amino}thiophene-2-carboxylate
CID 9551122
Methyl 3-({[4-(4-fluorophenyl)piperazin-1-yl]carbonothioyl}amino)thiophene-2-carboxylate
CID 12005375
Methyl 3-[(4-ethylpiperazine-1-carbothioyl)amino]thiophene-2-carboxylate
CID 16193786

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[cyclohexyl(methyl)carbamothioyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[cyclohexyl(methyl)carbamothioyl]amino]thiophene-2-carboxylate (CID 4610977) is methyl 3-[[cyclohexyl(methyl)carbamothioyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[cyclohexyl(methyl)carbamothioyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[cyclohexyl(methyl)carbamothioyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=S)N(C)C1CCCCC1.
What is the InChIKey of methyl 3-[[cyclohexyl(methyl)carbamothioyl]amino]thiophene-2-carboxylate?
The InChIKey is ICVATKSRSADSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S2/c1-16(10-6-4-3-5-7-10)14(19)15-11-8-9-20-12(11)13(17)18-2/h8-10H,3-7H2,1-2H3,(H,15,19).
What are the key properties of methyl 3-[[cyclohexyl(methyl)carbamothioyl]amino]thiophene-2-carboxylate?
methyl 3-[[cyclohexyl(methyl)carbamothioyl]amino]thiophene-2-carboxylate has a molecular weight of 312.46 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[cyclohexyl(methyl)carbamothioyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 4610977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).