1-carbamothioyl-N-[(3-ethylthiophen-2-yl)methyl]cyclopropane-1-carboxamide

C12H16N2OS2 — CID 80590985

IUPAC1-carbamothioyl-N-[(3-ethylthiophen-2-yl)methyl]cyclopropane-1-carboxamide
SMILESCCc1ccsc1CNC(=O)C1(C(N)=S)CC1
InChIInChI=1S/C12H16N2OS2/c1-2-8-3-6-17-9(8)7-14-11(15)12(4-5-12)10(13)16/h3,6H,2,4-5,7H2,1H3,(H2,13,16)(H,14,15)
InChIKeyZFAJAEQYZFYUMO-UHFFFAOYSA-N
MW268.41 g/mol
LogP1.99
Rot. Bonds5

About 1-carbamothioyl-N-[(3-ethylthiophen-2-yl)methyl]cyclopropane-1-carboxamide

1-carbamothioyl-N-[(3-ethylthiophen-2-yl)methyl]cyclopropane-1-carboxamide (PubChem CID 80590985) has the molecular formula C12H16N2OS2 and a molecular weight of 268.41 g/mol. Its IUPAC name is 1-carbamothioyl-N-[(3-ethylthiophen-2-yl)methyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-N-[(3-ethylthiophen-2-yl)methyl]cyclopropane-1-carboxamide
PubChem CID80590985
Molecular FormulaC12H16N2OS2
Molecular Weight268.41 g/mol
Exact Mass268.07
IUPAC Name1-carbamothioyl-N-[(3-ethylthiophen-2-yl)methyl]cyclopropane-1-carboxamide
SMILESCCc1ccsc1CNC(=O)C1(C(N)=S)CC1
InChIInChI=1S/C12H16N2OS2/c1-2-8-3-6-17-9(8)7-14-11(15)12(4-5-12)10(13)16/h3,6H,2,4-5,7H2,1H3,(H2,13,16)(H,14,15)
InChIKeyZFAJAEQYZFYUMO-UHFFFAOYSA-N
XLogP1.99
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.41
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-ethylthiophen-2-yl)methyl]-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopropane-1-carboxamide
CID 80593591
1-ethyl-3-[(3-ethylthiophen-2-yl)methyl]urea
CID 115686537
1-carbamothioyl-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]cyclopropane-1-carboxamide
CID 114127764
1-carbamothioyl-N-[(4-fluorophenyl)methyl]cyclopropane-1-carboxamide
CID 80592729
1-amino-3-ethoxy-N-[(3-ethylthiophen-2-yl)methyl]-2,2-dimethylcyclobutane-1-carboxamide
CID 114829608
2-[1-(aminomethyl)cyclobutyl]-N-[(3-ethylthiophen-2-yl)methyl]acetamide
CID 81169154
2-bromo-N-[(3-ethylthiophen-2-yl)methyl]-2-methylpropanamide
CID 114328918
1-carbamothioyl-N-[(4-fluorophenyl)methyl]cyclopentane-1-carboxamide
CID 55037907
N-[(3-ethylthiophen-2-yl)methyl]morpholine-4-carboxamide
CID 113254231
1-carbamothioyl-N-[(3-fluorophenyl)methyl]cyclopropane-1-carboxamide
CID 80592746
(2R)-4-amino-2-[(3-ethylthiophen-2-yl)methylcarbamoylamino]-4-oxobutanoic acid
CID 107828411
(2R)-2-amino-N-[(3-ethylthiophen-2-yl)methyl]pentanamide
CID 103797879

Frequently Asked Questions

What is the IUPAC name of 1-carbamothioyl-N-[(3-ethylthiophen-2-yl)methyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-N-[(3-ethylthiophen-2-yl)methyl]cyclopropane-1-carboxamide (CID 80590985) is 1-carbamothioyl-N-[(3-ethylthiophen-2-yl)methyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-N-[(3-ethylthiophen-2-yl)methyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-N-[(3-ethylthiophen-2-yl)methyl]cyclopropane-1-carboxamide is CCc1ccsc1CNC(=O)C1(C(N)=S)CC1.
What is the InChIKey of 1-carbamothioyl-N-[(3-ethylthiophen-2-yl)methyl]cyclopropane-1-carboxamide?
The InChIKey is ZFAJAEQYZFYUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS2/c1-2-8-3-6-17-9(8)7-14-11(15)12(4-5-12)10(13)16/h3,6H,2,4-5,7H2,1H3,(H2,13,16)(H,14,15).
What are the key properties of 1-carbamothioyl-N-[(3-ethylthiophen-2-yl)methyl]cyclopropane-1-carboxamide?
1-carbamothioyl-N-[(3-ethylthiophen-2-yl)methyl]cyclopropane-1-carboxamide has a molecular weight of 268.41 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-N-[(3-ethylthiophen-2-yl)methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 80590985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).