propyl N,N'-diheptyl-N-(phenylcarbamoyl)carbamimidothioate

C25H43N3OS — CID 13083480

IUPACpropyl N,N'-diheptyl-N-(phenylcarbamoyl)carbamimidothioate
SMILESCCCCCCC/N=C(\SCCC)N(CCCCCCC)C(=O)Nc1ccccc1
InChIInChI=1S/C25H43N3OS/c1-4-7-9-11-16-20-26-25(30-22-6-3)28(21-17-12-10-8-5-2)24(29)27-23-18-14-13-15-19-23/h13-15,18-19H,4-12,16-17,20-22H2,1-3H3,(H,27,29)/b26-25-
InChIKeyWTVQPKGLKTXCIS-QPLCGJKRSA-N
MW433.71 g/mol
LogP7.96
Rot. Bonds15

About propyl N,N'-diheptyl-N-(phenylcarbamoyl)carbamimidothioate

propyl N,N'-diheptyl-N-(phenylcarbamoyl)carbamimidothioate (PubChem CID 13083480) has the molecular formula C25H43N3OS and a molecular weight of 433.71 g/mol. Its IUPAC name is propyl N,N'-diheptyl-N-(phenylcarbamoyl)carbamimidothioate.

Molecular Properties

Compound Namepropyl N,N'-diheptyl-N-(phenylcarbamoyl)carbamimidothioate
PubChem CID13083480
Molecular FormulaC25H43N3OS
Molecular Weight433.71 g/mol
Exact Mass433.31
IUPAC Namepropyl N,N'-diheptyl-N-(phenylcarbamoyl)carbamimidothioate
SMILESCCCCCCC/N=C(\SCCC)N(CCCCCCC)C(=O)Nc1ccccc1
InChIInChI=1S/C25H43N3OS/c1-4-7-9-11-16-20-26-25(30-22-6-3)28(21-17-12-10-8-5-2)24(29)27-23-18-14-13-15-19-23/h13-15,18-19H,4-12,16-17,20-22H2,1-3H3,(H,27,29)/b26-25-
InChIKeyWTVQPKGLKTXCIS-QPLCGJKRSA-N
XLogP7.96
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.71
LogP ≤ 57.96
H-Bond Donors ≤ 51
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'}

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Related Compounds

1-ethyl-1-hexyl-3-phenylurea
CID 168918798
S-heptyl N-phenylcarbamothioate
CID 118643411
ethyl N,N'-diheptyl-N-(octadecylcarbamoyl)carbamimidothioate
CID 13083498
1-(2-hydroxyethyl)-3-phenyl-1-undecylurea
CID 70451899
2-dodecyl-1-phenylguanidine
CID 101076594
2-(N'-butyl-N-phenylcarbamimidoyl)sulfanylacetic acid;tridecane
CID 143224779
1-amino-2-pentyl-3-phenylguanidine
CID 116511896
1-nonadec-18-enyl-1-octadecyl-3-phenylurea
CID 174569581
butyl N'-ethyl-N-(phenylcarbamoylamino)carbamimidothioate
CID 11833304
1,1-dimethyl-3-(phenylcarbamoyl)-3-propylurea
CID 12876113
S-[2-(hexadecanoylamino)ethyl] N-phenylcarbamothioate
CID 58663793
N-phenylheptatetracontanamide
CID 150503307

Frequently Asked Questions

What is the IUPAC name of propyl N,N'-diheptyl-N-(phenylcarbamoyl)carbamimidothioate?
The IUPAC name of propyl N,N'-diheptyl-N-(phenylcarbamoyl)carbamimidothioate (CID 13083480) is propyl N,N'-diheptyl-N-(phenylcarbamoyl)carbamimidothioate.
What is the SMILES notation for propyl N,N'-diheptyl-N-(phenylcarbamoyl)carbamimidothioate?
The canonical SMILES for propyl N,N'-diheptyl-N-(phenylcarbamoyl)carbamimidothioate is CCCCCCC/N=C(\SCCC)N(CCCCCCC)C(=O)Nc1ccccc1.
What is the InChIKey of propyl N,N'-diheptyl-N-(phenylcarbamoyl)carbamimidothioate?
The InChIKey is WTVQPKGLKTXCIS-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H43N3OS/c1-4-7-9-11-16-20-26-25(30-22-6-3)28(21-17-12-10-8-5-2)24(29)27-23-18-14-13-15-19-23/h13-15,18-19H,4-12,16-17,20-22H2,1-3H3,(H,27,29)/b26-25-.
What are the key properties of propyl N,N'-diheptyl-N-(phenylcarbamoyl)carbamimidothioate?
propyl N,N'-diheptyl-N-(phenylcarbamoyl)carbamimidothioate has a molecular weight of 433.71 g/mol, XLogP of 7.96, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl N,N'-diheptyl-N-(phenylcarbamoyl)carbamimidothioate is sourced from PubChem (CID 13083480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).