O-carbamimidoyl N-butylcarbamothioate

C6H13N3OS — CID 87476205

IUPACO-carbamimidoyl N-butylcarbamothioate
SMILES[H]/N=C(\N)OC(=S)NCCCC
InChIInChI=1S/C6H13N3OS/c1-2-3-4-9-6(11)10-5(7)8/h2-4H2,1H3,(H3,7,8)(H,9,11)
InChIKeyRDWOJMSYGJXGLP-UHFFFAOYSA-N
MW175.26 g/mol
LogP0.57
Rot. Bonds3

About O-carbamimidoyl N-butylcarbamothioate

O-carbamimidoyl N-butylcarbamothioate (PubChem CID 87476205) has the molecular formula C6H13N3OS and a molecular weight of 175.26 g/mol. Its IUPAC name is O-carbamimidoyl N-butylcarbamothioate.

Molecular Properties

Compound NameO-carbamimidoyl N-butylcarbamothioate
PubChem CID87476205
Molecular FormulaC6H13N3OS
Molecular Weight175.26 g/mol
Exact Mass175.08
IUPAC NameO-carbamimidoyl N-butylcarbamothioate
SMILES[H]/N=C(\N)OC(=S)NCCCC
InChIInChI=1S/C6H13N3OS/c1-2-3-4-9-6(11)10-5(7)8/h2-4H2,1H3,(H3,7,8)(H,9,11)
InChIKeyRDWOJMSYGJXGLP-UHFFFAOYSA-N
XLogP0.57
TPSA71.13 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.26
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Related Compounds

O-dodecyl N-butylcarbamothioate
CID 3004093
O-butyl N-[6-(butoxycarbothioylamino)hexyl]carbamothioate
CID 90399714
carbamimidoyl pentanoate;copper
CID 175946944
N-butylcarbamothioyl chloride
CID 135275967
O-methyl N-octadecylcarbamothioate
CID 3568843
(Z)-3-(butylamino)but-2-enimidamide
CID 146481635
O-butyl N-octylcarbamothioate
CID 3037485
carbamothioic S-acid;O-methyl N-hexylcarbamothioate
CID 88706477
1-(3-amino-3-sulfanylidenepropyl)-3-butylurea
CID 62666323
1-butyl-3-carbamimidoyl-2-methylguanidine
CID 176533702
pentylthiourea;hydrochloride
CID 87769181
2-(butylamino)ethanimidamide
CID 126615338

Frequently Asked Questions

What is the IUPAC name of O-carbamimidoyl N-butylcarbamothioate?
The IUPAC name of O-carbamimidoyl N-butylcarbamothioate (CID 87476205) is O-carbamimidoyl N-butylcarbamothioate.
What is the SMILES notation for O-carbamimidoyl N-butylcarbamothioate?
The canonical SMILES for O-carbamimidoyl N-butylcarbamothioate is [H]/N=C(\N)OC(=S)NCCCC.
What is the InChIKey of O-carbamimidoyl N-butylcarbamothioate?
The InChIKey is RDWOJMSYGJXGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N3OS/c1-2-3-4-9-6(11)10-5(7)8/h2-4H2,1H3,(H3,7,8)(H,9,11).
What are the key properties of O-carbamimidoyl N-butylcarbamothioate?
O-carbamimidoyl N-butylcarbamothioate has a molecular weight of 175.26 g/mol, XLogP of 0.57, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-carbamimidoyl N-butylcarbamothioate is sourced from PubChem (CID 87476205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).