N-(N'-carbamothioylcarbamimidoyl)propanamide

C5H10N4OS — CID 3987555

IUPACN-(N'-carbamothioylcarbamimidoyl)propanamide
SMILESCCC(=O)NC(N)=NC(N)=S
InChIInChI=1S/C5H10N4OS/c1-2-3(10)8-4(6)9-5(7)11/h2H2,1H3,(H5,6,7,8,9,10,11)
InChIKeySQPDDAVLBDOPBI-UHFFFAOYSA-N
MW174.23 g/mol
LogP-0.93
Rot. Bonds1

About N-(N'-carbamothioylcarbamimidoyl)propanamide

N-(N'-carbamothioylcarbamimidoyl)propanamide (PubChem CID 3987555) has the molecular formula C5H10N4OS and a molecular weight of 174.23 g/mol. Its IUPAC name is N-(N'-carbamothioylcarbamimidoyl)propanamide.

Molecular Properties

Compound NameN-(N'-carbamothioylcarbamimidoyl)propanamide
PubChem CID3987555
Molecular FormulaC5H10N4OS
Molecular Weight174.23 g/mol
Exact Mass174.06
IUPAC NameN-(N'-carbamothioylcarbamimidoyl)propanamide
SMILESCCC(=O)NC(N)=NC(N)=S
InChIInChI=1S/C5H10N4OS/c1-2-3(10)8-4(6)9-5(7)11/h2H2,1H3,(H5,6,7,8,9,10,11)
InChIKeySQPDDAVLBDOPBI-UHFFFAOYSA-N
XLogP-0.93
TPSA93.50 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.23
LogP ≤ 5-0.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(N'-carbamothioylcarbamimidoyl)propanamide?
The IUPAC name of N-(N'-carbamothioylcarbamimidoyl)propanamide (CID 3987555) is N-(N'-carbamothioylcarbamimidoyl)propanamide.
What is the SMILES notation for N-(N'-carbamothioylcarbamimidoyl)propanamide?
The canonical SMILES for N-(N'-carbamothioylcarbamimidoyl)propanamide is CCC(=O)NC(N)=NC(N)=S.
What is the InChIKey of N-(N'-carbamothioylcarbamimidoyl)propanamide?
The InChIKey is SQPDDAVLBDOPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N4OS/c1-2-3(10)8-4(6)9-5(7)11/h2H2,1H3,(H5,6,7,8,9,10,11).
What are the key properties of N-(N'-carbamothioylcarbamimidoyl)propanamide?
N-(N'-carbamothioylcarbamimidoyl)propanamide has a molecular weight of 174.23 g/mol, XLogP of -0.93, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(N'-carbamothioylcarbamimidoyl)propanamide is sourced from PubChem (CID 3987555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).