butyl N-(carbamoylamino)-N'-phenylcarbamimidothioate

C12H18N4OS — CID 102376400

IUPACbutyl N-(carbamoylamino)-N'-phenylcarbamimidothioate
SMILESCCCCS/C(=N\c1ccccc1)NNC(N)=O
InChIInChI=1S/C12H18N4OS/c1-2-3-9-18-12(16-15-11(13)17)14-10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3,(H,14,16)(H3,13,15,17)
InChIKeyDPHWEFJIJKYZKA-UHFFFAOYSA-N
MW266.37 g/mol
LogP2.38
Rot. Bonds4

About butyl N-(carbamoylamino)-N'-phenylcarbamimidothioate

butyl N-(carbamoylamino)-N'-phenylcarbamimidothioate (PubChem CID 102376400) has the molecular formula C12H18N4OS and a molecular weight of 266.37 g/mol. Its IUPAC name is butyl N-(carbamoylamino)-N'-phenylcarbamimidothioate.

Molecular Properties

Compound Namebutyl N-(carbamoylamino)-N'-phenylcarbamimidothioate
PubChem CID102376400
Molecular FormulaC12H18N4OS
Molecular Weight266.37 g/mol
Exact Mass266.12
IUPAC Namebutyl N-(carbamoylamino)-N'-phenylcarbamimidothioate
SMILESCCCCS/C(=N\c1ccccc1)NNC(N)=O
InChIInChI=1S/C12H18N4OS/c1-2-3-9-18-12(16-15-11(13)17)14-10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3,(H,14,16)(H3,13,15,17)
InChIKeyDPHWEFJIJKYZKA-UHFFFAOYSA-N
XLogP2.38
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 52.38
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl N-(carbamoylamino)-N'-phenylcarbamimidothioate?
The IUPAC name of butyl N-(carbamoylamino)-N'-phenylcarbamimidothioate (CID 102376400) is butyl N-(carbamoylamino)-N'-phenylcarbamimidothioate.
What is the SMILES notation for butyl N-(carbamoylamino)-N'-phenylcarbamimidothioate?
The canonical SMILES for butyl N-(carbamoylamino)-N'-phenylcarbamimidothioate is CCCCS/C(=N\c1ccccc1)NNC(N)=O.
What is the InChIKey of butyl N-(carbamoylamino)-N'-phenylcarbamimidothioate?
The InChIKey is DPHWEFJIJKYZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4OS/c1-2-3-9-18-12(16-15-11(13)17)14-10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3,(H,14,16)(H3,13,15,17).
What are the key properties of butyl N-(carbamoylamino)-N'-phenylcarbamimidothioate?
butyl N-(carbamoylamino)-N'-phenylcarbamimidothioate has a molecular weight of 266.37 g/mol, XLogP of 2.38, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-(carbamoylamino)-N'-phenylcarbamimidothioate is sourced from PubChem (CID 102376400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).