N-(4-isocyanophenyl)ethanethioamide

C9H8N2S — CID 22891715

IUPACN-(4-isocyanophenyl)ethanethioamide
SMILES[C-]#[N+]c1ccc(NC(C)=S)cc1
InChIInChI=1S/C9H8N2S/c1-7(12)11-9-5-3-8(10-2)4-6-9/h3-6H,1H3,(H,11,12)
InChIKeyBSLSUORBXYNIQR-UHFFFAOYSA-N
MW176.24 g/mol
LogP3.00
Rot. Bonds1

About N-(4-isocyanophenyl)ethanethioamide

N-(4-isocyanophenyl)ethanethioamide (PubChem CID 22891715) has the molecular formula C9H8N2S and a molecular weight of 176.24 g/mol. Its IUPAC name is N-(4-isocyanophenyl)ethanethioamide.

Molecular Properties

Compound NameN-(4-isocyanophenyl)ethanethioamide
PubChem CID22891715
Molecular FormulaC9H8N2S
Molecular Weight176.24 g/mol
Exact Mass176.04
IUPAC NameN-(4-isocyanophenyl)ethanethioamide
SMILES[C-]#[N+]c1ccc(NC(C)=S)cc1
InChIInChI=1S/C9H8N2S/c1-7(12)11-9-5-3-8(10-2)4-6-9/h3-6H,1H3,(H,11,12)
InChIKeyBSLSUORBXYNIQR-UHFFFAOYSA-N
XLogP3.00
TPSA16.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-(4-isocyanophenyl)acetamide
CID 162260452
N-[4-(methanethioylamino)phenyl]ethanethioamide
CID 166841139
4-(ethanethioylamino)benzenesulfonic acid
CID 22955667
N-(4-phenoxyphenyl)ethanethioamide
CID 59402779
N-(4-acetylphenyl)ethanethioamide;propane
CID 143275437
sodium 4-(ethanethioylamino)benzoate
CID 22955653
N-[3,4-bis(ethanethioylamino)phenyl]ethanethioamide
CID 71732423
1-[4-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-(4-isocyanophenyl)urea
CID 123570026
2-(4-isocyanoanilino)benzamide
CID 58867966
[4-(ethanethioylamino)-2-phosphonophenyl]phosphonic acid
CID 22955637
1-hydroxy-3-(4-methylphenyl)thiourea
CID 87306500
1-N,4-N-bis(prop-1-en-2-yl)benzene-1,4-diamine
CID 134219544

Frequently Asked Questions

What is the IUPAC name of N-(4-isocyanophenyl)ethanethioamide?
The IUPAC name of N-(4-isocyanophenyl)ethanethioamide (CID 22891715) is N-(4-isocyanophenyl)ethanethioamide.
What is the SMILES notation for N-(4-isocyanophenyl)ethanethioamide?
The canonical SMILES for N-(4-isocyanophenyl)ethanethioamide is [C-]#[N+]c1ccc(NC(C)=S)cc1.
What is the InChIKey of N-(4-isocyanophenyl)ethanethioamide?
The InChIKey is BSLSUORBXYNIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2S/c1-7(12)11-9-5-3-8(10-2)4-6-9/h3-6H,1H3,(H,11,12).
What are the key properties of N-(4-isocyanophenyl)ethanethioamide?
N-(4-isocyanophenyl)ethanethioamide has a molecular weight of 176.24 g/mol, XLogP of 3.00, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-isocyanophenyl)ethanethioamide is sourced from PubChem (CID 22891715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).