1-carbamothioyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]cyclopropane-1-carboxamide

C9H13N5OS — CID 106281487

IUPAC1-carbamothioyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]cyclopropane-1-carboxamide
SMILESCC(NC(=O)C1(C(N)=S)CC1)c1ncn[nH]1
InChIInChI=1S/C9H13N5OS/c1-5(6-11-4-12-14-6)13-8(15)9(2-3-9)7(10)16/h4-5H,2-3H2,1H3,(H2,10,16)(H,13,15)(H,11,12,14)
InChIKeyUYYNXUWMEFCTKB-UHFFFAOYSA-N
MW239.30 g/mol
LogP0.05
Rot. Bonds4

About 1-carbamothioyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]cyclopropane-1-carboxamide

1-carbamothioyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]cyclopropane-1-carboxamide (PubChem CID 106281487) has the molecular formula C9H13N5OS and a molecular weight of 239.30 g/mol. Its IUPAC name is 1-carbamothioyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]cyclopropane-1-carboxamide
PubChem CID106281487
Molecular FormulaC9H13N5OS
Molecular Weight239.30 g/mol
Exact Mass239.08
IUPAC Name1-carbamothioyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]cyclopropane-1-carboxamide
SMILESCC(NC(=O)C1(C(N)=S)CC1)c1ncn[nH]1
InChIInChI=1S/C9H13N5OS/c1-5(6-11-4-12-14-6)13-8(15)9(2-3-9)7(10)16/h4-5H,2-3H2,1H3,(H2,10,16)(H,13,15)(H,11,12,14)
InChIKeyUYYNXUWMEFCTKB-UHFFFAOYSA-N
XLogP0.05
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-carbamothioyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]cyclopropane-1-carboxamide (CID 106281487) is 1-carbamothioyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]cyclopropane-1-carboxamide is CC(NC(=O)C1(C(N)=S)CC1)c1ncn[nH]1.
What is the InChIKey of 1-carbamothioyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]cyclopropane-1-carboxamide?
The InChIKey is UYYNXUWMEFCTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5OS/c1-5(6-11-4-12-14-6)13-8(15)9(2-3-9)7(10)16/h4-5H,2-3H2,1H3,(H2,10,16)(H,13,15)(H,11,12,14).
What are the key properties of 1-carbamothioyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]cyclopropane-1-carboxamide?
1-carbamothioyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]cyclopropane-1-carboxamide has a molecular weight of 239.30 g/mol, XLogP of 0.05, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 106281487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).