2-(N,N-diethyl-N'-phenylcarbamimidoyl)benzenecarbothioic S-acid

C18H20N2OS — CID 88666672

IUPAC2-(N,N-diethyl-N'-phenylcarbamimidoyl)benzenecarbothioic S-acid
SMILESCCN(CC)/C(=N\c1ccccc1)c1ccccc1C(=O)S
InChIInChI=1S/C18H20N2OS/c1-3-20(4-2)17(19-14-10-6-5-7-11-14)15-12-8-9-13-16(15)18(21)22/h5-13H,3-4H2,1-2H3,(H,21,22)/b19-17-
InChIKeyVWZCPEFXKSULJQ-ZPHPHTNESA-N
MW312.44 g/mol
LogP4.18
Rot. Bonds5

About 2-(N,N-diethyl-N'-phenylcarbamimidoyl)benzenecarbothioic S-acid

2-(N,N-diethyl-N'-phenylcarbamimidoyl)benzenecarbothioic S-acid (PubChem CID 88666672) has the molecular formula C18H20N2OS and a molecular weight of 312.44 g/mol. Its IUPAC name is 2-(N,N-diethyl-N'-phenylcarbamimidoyl)benzenecarbothioic S-acid.

Molecular Properties

Compound Name2-(N,N-diethyl-N'-phenylcarbamimidoyl)benzenecarbothioic S-acid
PubChem CID88666672
Molecular FormulaC18H20N2OS
Molecular Weight312.44 g/mol
Exact Mass312.13
IUPAC Name2-(N,N-diethyl-N'-phenylcarbamimidoyl)benzenecarbothioic S-acid
SMILESCCN(CC)/C(=N\c1ccccc1)c1ccccc1C(=O)S
InChIInChI=1S/C18H20N2OS/c1-3-20(4-2)17(19-14-10-6-5-7-11-14)15-12-8-9-13-16(15)18(21)22/h5-13H,3-4H2,1-2H3,(H,21,22)/b19-17-
InChIKeyVWZCPEFXKSULJQ-ZPHPHTNESA-N
XLogP4.18
TPSA32.67 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 54.18
H-Bond Donors ≤ 51
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': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(N,N-diethyl-N'-methylcarbamimidoyl)benzenecarbodithioic acid
CID 88667639
N'-[4-[4-[[diethylamino(phenyl)methylidene]amino]phenyl]sulfonylphenyl]-N,N-diethylbenzenecarboximidamide
CID 58753464
CID 59369605
CID 59369605
CID 174412487
CID 174412487
3-(diethylamino)-N,N-diethyl-3-phenyliminopropanethioamide
CID 10780934
[diethylamino(phenyl)methylidene]carbamothioylcarbamic acid
CID 173131051
2-[2-(diethylamino)-2-oxoethyl]benzoic acid
CID 115923676
2-(phenylcarbamoyl)benzenecarbothioic S-acid
CID 118007964
N-[[diethylamino(phenyl)methylidene]carbamothioyl]benzamide
CID 90791019
1-ethyl-2-phenyl-1-(2,2,2-trifluoroethyl)guanidine
CID 62361642
methyl (3E)-5-(diethylamino)-3-[hydroxy(phenyl)methylidene]-4,5-dioxo-2-phenyliminopentanoate
CID 135501920
2-[ethyl(2-hydroxyethyl)carbamoyl]benzoic acid
CID 60662044

Frequently Asked Questions

What is the IUPAC name of 2-(N,N-diethyl-N'-phenylcarbamimidoyl)benzenecarbothioic S-acid?
The IUPAC name of 2-(N,N-diethyl-N'-phenylcarbamimidoyl)benzenecarbothioic S-acid (CID 88666672) is 2-(N,N-diethyl-N'-phenylcarbamimidoyl)benzenecarbothioic S-acid.
What is the SMILES notation for 2-(N,N-diethyl-N'-phenylcarbamimidoyl)benzenecarbothioic S-acid?
The canonical SMILES for 2-(N,N-diethyl-N'-phenylcarbamimidoyl)benzenecarbothioic S-acid is CCN(CC)/C(=N\c1ccccc1)c1ccccc1C(=O)S.
What is the InChIKey of 2-(N,N-diethyl-N'-phenylcarbamimidoyl)benzenecarbothioic S-acid?
The InChIKey is VWZCPEFXKSULJQ-ZPHPHTNESA-N. The full InChI is InChI=1S/C18H20N2OS/c1-3-20(4-2)17(19-14-10-6-5-7-11-14)15-12-8-9-13-16(15)18(21)22/h5-13H,3-4H2,1-2H3,(H,21,22)/b19-17-.
What are the key properties of 2-(N,N-diethyl-N'-phenylcarbamimidoyl)benzenecarbothioic S-acid?
2-(N,N-diethyl-N'-phenylcarbamimidoyl)benzenecarbothioic S-acid has a molecular weight of 312.44 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N,N-diethyl-N'-phenylcarbamimidoyl)benzenecarbothioic S-acid is sourced from PubChem (CID 88666672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).