N-[3,4-bis(ethanethioylamino)phenyl]ethanethioamide

C12H15N3S3 — CID 71732423

IUPACN-[3,4-bis(ethanethioylamino)phenyl]ethanethioamide
SMILESCC(=S)Nc1ccc(NC(C)=S)c(NC(C)=S)c1
InChIInChI=1S/C12H15N3S3/c1-7(16)13-10-4-5-11(14-8(2)17)12(6-10)15-9(3)18/h4-6H,1-3H3,(H,13,16)(H,14,17)(H,15,18)
InChIKeyFJJDLNDSWRJVOV-UHFFFAOYSA-N
MW297.47 g/mol
LogP3.96
Rot. Bonds3

About N-[3,4-bis(ethanethioylamino)phenyl]ethanethioamide

N-[3,4-bis(ethanethioylamino)phenyl]ethanethioamide (PubChem CID 71732423) has the molecular formula C12H15N3S3 and a molecular weight of 297.47 g/mol. Its IUPAC name is N-[3,4-bis(ethanethioylamino)phenyl]ethanethioamide.

Molecular Properties

Compound NameN-[3,4-bis(ethanethioylamino)phenyl]ethanethioamide
PubChem CID71732423
Molecular FormulaC12H15N3S3
Molecular Weight297.47 g/mol
Exact Mass297.04
IUPAC NameN-[3,4-bis(ethanethioylamino)phenyl]ethanethioamide
SMILESCC(=S)Nc1ccc(NC(C)=S)c(NC(C)=S)c1
InChIInChI=1S/C12H15N3S3/c1-7(16)13-10-4-5-11(14-8(2)17)12(6-10)15-9(3)18/h4-6H,1-3H3,(H,13,16)(H,14,17)(H,15,18)
InChIKeyFJJDLNDSWRJVOV-UHFFFAOYSA-N
XLogP3.96
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.47
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(ethanethioylamino)-2-phosphonophenyl]phosphonic acid
CID 22955637
N-[4-(methanethioylamino)phenyl]ethanethioamide
CID 166841139
N-(4-isocyanophenyl)ethanethioamide
CID 22891715
N-[3-(trifluoromethyl)phenyl]ethanethioamide
CID 3038368
N-[4-(ethanethioylamino)-2-methyl-1,3-benzothiazol-6-yl]ethanethioamide
CID 71732427
propan-2-yl N-[4-acetamido-3-(methoxycarbonylcarbamothioylamino)phenyl]carbamate
CID 21483073
propan-2-yl N-[3-acetamido-4-(methoxycarbonylcarbamothioylamino)phenyl]carbamate
CID 21483003
4-(ethanethioylamino)benzenesulfonic acid
CID 22955667
N-(4-phenoxyphenyl)ethanethioamide
CID 59402779
N-[3-[(4-chloro-2-methylphenyl)carbamothioylamino]-4-methylphenyl]acetamide
CID 2796884
1-[2-methyl-5-(phenylcarbamothioylamino)phenyl]-3-phenylthiourea
CID 3654028
1-[2-(4-chloroanilino)-5-[(3,5-dichlorophenyl)carbamothioylamino]phenyl]-3-(3,5-dichlorophenyl)thiourea
CID 10122211

Frequently Asked Questions

What is the IUPAC name of N-[3,4-bis(ethanethioylamino)phenyl]ethanethioamide?
The IUPAC name of N-[3,4-bis(ethanethioylamino)phenyl]ethanethioamide (CID 71732423) is N-[3,4-bis(ethanethioylamino)phenyl]ethanethioamide.
What is the SMILES notation for N-[3,4-bis(ethanethioylamino)phenyl]ethanethioamide?
The canonical SMILES for N-[3,4-bis(ethanethioylamino)phenyl]ethanethioamide is CC(=S)Nc1ccc(NC(C)=S)c(NC(C)=S)c1.
What is the InChIKey of N-[3,4-bis(ethanethioylamino)phenyl]ethanethioamide?
The InChIKey is FJJDLNDSWRJVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3S3/c1-7(16)13-10-4-5-11(14-8(2)17)12(6-10)15-9(3)18/h4-6H,1-3H3,(H,13,16)(H,14,17)(H,15,18).
What are the key properties of N-[3,4-bis(ethanethioylamino)phenyl]ethanethioamide?
N-[3,4-bis(ethanethioylamino)phenyl]ethanethioamide has a molecular weight of 297.47 g/mol, XLogP of 3.96, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,4-bis(ethanethioylamino)phenyl]ethanethioamide is sourced from PubChem (CID 71732423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).