N-[3-(aminomethylideneamino)cyclohexen-1-yl]ethanethioamide

C9H15N3S — CID 163527875

IUPACN-[3-(aminomethylideneamino)cyclohexen-1-yl]ethanethioamide
SMILESCC(=S)NC1=CC(/N=C/N)CCC1
InChIInChI=1S/C9H15N3S/c1-7(13)12-9-4-2-3-8(5-9)11-6-10/h5-6,8H,2-4H2,1H3,(H2,10,11)(H,12,13)
InChIKeyDQIKJFRQNWORLP-UHFFFAOYSA-N
MW197.31 g/mol
LogP1.35
Rot. Bonds2

About N-[3-(aminomethylideneamino)cyclohexen-1-yl]ethanethioamide

N-[3-(aminomethylideneamino)cyclohexen-1-yl]ethanethioamide (PubChem CID 163527875) has the molecular formula C9H15N3S and a molecular weight of 197.31 g/mol. Its IUPAC name is N-[3-(aminomethylideneamino)cyclohexen-1-yl]ethanethioamide.

Molecular Properties

Compound NameN-[3-(aminomethylideneamino)cyclohexen-1-yl]ethanethioamide
PubChem CID163527875
Molecular FormulaC9H15N3S
Molecular Weight197.31 g/mol
Exact Mass197.10
IUPAC NameN-[3-(aminomethylideneamino)cyclohexen-1-yl]ethanethioamide
SMILESCC(=S)NC1=CC(/N=C/N)CCC1
InChIInChI=1S/C9H15N3S/c1-7(13)12-9-4-2-3-8(5-9)11-6-10/h5-6,8H,2-4H2,1H3,(H2,10,11)(H,12,13)
InChIKeyDQIKJFRQNWORLP-UHFFFAOYSA-N
XLogP1.35
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.31
LogP ≤ 51.35
H-Bond Donors ≤ 52
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-butyl-1H-pyrimidine-4-thione
CID 106659496

Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethylideneamino)cyclohexen-1-yl]ethanethioamide?
The IUPAC name of N-[3-(aminomethylideneamino)cyclohexen-1-yl]ethanethioamide (CID 163527875) is N-[3-(aminomethylideneamino)cyclohexen-1-yl]ethanethioamide.
What is the SMILES notation for N-[3-(aminomethylideneamino)cyclohexen-1-yl]ethanethioamide?
The canonical SMILES for N-[3-(aminomethylideneamino)cyclohexen-1-yl]ethanethioamide is CC(=S)NC1=CC(/N=C/N)CCC1.
What is the InChIKey of N-[3-(aminomethylideneamino)cyclohexen-1-yl]ethanethioamide?
The InChIKey is DQIKJFRQNWORLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3S/c1-7(13)12-9-4-2-3-8(5-9)11-6-10/h5-6,8H,2-4H2,1H3,(H2,10,11)(H,12,13).
What are the key properties of N-[3-(aminomethylideneamino)cyclohexen-1-yl]ethanethioamide?
N-[3-(aminomethylideneamino)cyclohexen-1-yl]ethanethioamide has a molecular weight of 197.31 g/mol, XLogP of 1.35, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethylideneamino)cyclohexen-1-yl]ethanethioamide is sourced from PubChem (CID 163527875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).