N-(benzenecarbonothioyl)-N-[2-[bis(benzenecarbonothioyl)amino]ethyl]benzenecarbothioamide

C30H24N2S4 — CID 88799904

IUPACN-(benzenecarbonothioyl)-N-[2-[bis(benzenecarbonothioyl)amino]ethyl]benzenecarbothioamide
SMILESS=C(c1ccccc1)N(CCN(C(=S)c1ccccc1)C(=S)c1ccccc1)C(=S)c1ccccc1
InChIInChI=1S/C30H24N2S4/c33-27(23-13-5-1-6-14-23)31(28(34)24-15-7-2-8-16-24)21-22-32(29(35)25-17-9-3-10-18-25)30(36)26-19-11-4-12-20-26/h1-20H,21-22H2
InChIKeyHWOQVWVIYJPOGR-UHFFFAOYSA-N
MW540.80 g/mol
LogP7.09
Rot. Bonds7

About N-(benzenecarbonothioyl)-N-[2-[bis(benzenecarbonothioyl)amino]ethyl]benzenecarbothioamide

N-(benzenecarbonothioyl)-N-[2-[bis(benzenecarbonothioyl)amino]ethyl]benzenecarbothioamide (PubChem CID 88799904) has the molecular formula C30H24N2S4 and a molecular weight of 540.80 g/mol. Its IUPAC name is N-(benzenecarbonothioyl)-N-[2-[bis(benzenecarbonothioyl)amino]ethyl]benzenecarbothioamide.

Molecular Properties

Compound NameN-(benzenecarbonothioyl)-N-[2-[bis(benzenecarbonothioyl)amino]ethyl]benzenecarbothioamide
PubChem CID88799904
Molecular FormulaC30H24N2S4
Molecular Weight540.80 g/mol
Exact Mass540.08
IUPAC NameN-(benzenecarbonothioyl)-N-[2-[bis(benzenecarbonothioyl)amino]ethyl]benzenecarbothioamide
SMILESS=C(c1ccccc1)N(CCN(C(=S)c1ccccc1)C(=S)c1ccccc1)C(=S)c1ccccc1
InChIInChI=1S/C30H24N2S4/c33-27(23-13-5-1-6-14-23)31(28(34)24-15-7-2-8-16-24)21-22-32(29(35)25-17-9-3-10-18-25)30(36)26-19-11-4-12-20-26/h1-20H,21-22H2
InChIKeyHWOQVWVIYJPOGR-UHFFFAOYSA-N
XLogP7.09
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.80
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(benzenecarbonothioyl)-N-propylbenzamide
CID 71326670
N,N-dibutylbenzenecarbothioamide
CID 12716080
N-phenyl-N-(silylmethyl)benzenecarbothioamide
CID 164985077
1-(benzenecarbonothioyl)-3,3-diethyl-1-methylurea
CID 13184586
amino(benzenecarbonothioyl)carbamic acid
CID 87614992
1,3-diphenylpropane-1,3-dithione
CID 23346868
N-[(E)-[(3E)-3-[benzenecarbonothioyl(methyl)hydrazinylidene]propylidene]amino]-N-methylbenzenecarbothioamide
CID 59280767
N-(4-ethylphenyl)-N-hydroxybenzenecarbothioamide
CID 86091278
phenyl(sulfanylidene)methaneselenolate
CID 101182419
O-[2-(dimethylamino)ethyl] benzenecarbothioate
CID 28187
N-(4-bromophenyl)-N-hydroxybenzenecarbothioamide
CID 15818186
disodium;N,N'-bis(benzenecarbonothioyl)-N,N'-dimethylpropanedihydrazonate
CID 72994509

Frequently Asked Questions

What is the IUPAC name of N-(benzenecarbonothioyl)-N-[2-[bis(benzenecarbonothioyl)amino]ethyl]benzenecarbothioamide?
The IUPAC name of N-(benzenecarbonothioyl)-N-[2-[bis(benzenecarbonothioyl)amino]ethyl]benzenecarbothioamide (CID 88799904) is N-(benzenecarbonothioyl)-N-[2-[bis(benzenecarbonothioyl)amino]ethyl]benzenecarbothioamide.
What is the SMILES notation for N-(benzenecarbonothioyl)-N-[2-[bis(benzenecarbonothioyl)amino]ethyl]benzenecarbothioamide?
The canonical SMILES for N-(benzenecarbonothioyl)-N-[2-[bis(benzenecarbonothioyl)amino]ethyl]benzenecarbothioamide is S=C(c1ccccc1)N(CCN(C(=S)c1ccccc1)C(=S)c1ccccc1)C(=S)c1ccccc1.
What is the InChIKey of N-(benzenecarbonothioyl)-N-[2-[bis(benzenecarbonothioyl)amino]ethyl]benzenecarbothioamide?
The InChIKey is HWOQVWVIYJPOGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N2S4/c33-27(23-13-5-1-6-14-23)31(28(34)24-15-7-2-8-16-24)21-22-32(29(35)25-17-9-3-10-18-25)30(36)26-19-11-4-12-20-26/h1-20H,21-22H2.
What are the key properties of N-(benzenecarbonothioyl)-N-[2-[bis(benzenecarbonothioyl)amino]ethyl]benzenecarbothioamide?
N-(benzenecarbonothioyl)-N-[2-[bis(benzenecarbonothioyl)amino]ethyl]benzenecarbothioamide has a molecular weight of 540.80 g/mol, XLogP of 7.09, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenecarbonothioyl)-N-[2-[bis(benzenecarbonothioyl)amino]ethyl]benzenecarbothioamide is sourced from PubChem (CID 88799904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).