2-[(4R)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]guanidine

C9H13N3S — CID 94880942

IUPAC2-[(4R)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]guanidine
SMILESNC(N)=N[C@@H]1CCCc2sccc21
InChIInChI=1S/C9H13N3S/c10-9(11)12-7-2-1-3-8-6(7)4-5-13-8/h4-5,7H,1-3H2,(H4,10,11,12)/t7-/m1/s1
InChIKeyKPFNVNFYDBWOLP-SSDOTTSWSA-N
MW195.29 g/mol
LogP1.40
Rot. Bonds1

About 2-[(4R)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]guanidine

2-[(4R)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]guanidine (PubChem CID 94880942) has the molecular formula C9H13N3S and a molecular weight of 195.29 g/mol. Its IUPAC name is 2-[(4R)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]guanidine.

Molecular Properties

Compound Name2-[(4R)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]guanidine
PubChem CID94880942
Molecular FormulaC9H13N3S
Molecular Weight195.29 g/mol
Exact Mass195.08
IUPAC Name2-[(4R)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]guanidine
SMILESNC(N)=N[C@@H]1CCCc2sccc21
InChIInChI=1S/C9H13N3S/c10-9(11)12-7-2-1-3-8-6(7)4-5-13-8/h4-5,7H,1-3H2,(H4,10,11,12)/t7-/m1/s1
InChIKeyKPFNVNFYDBWOLP-SSDOTTSWSA-N
XLogP1.40
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.29
LogP ≤ 51.40
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'}

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Related Compounds

1-amino-3-cyclopentyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)guanidine
CID 116511143
(4S)-4,5,6,7-tetrahydro-1-benzothiophen-4-ol
CID 92977551
2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)propanamide
CID 62840901
4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylic acid
CID 62841259
4-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene
CID 23542138
4,4-dimethyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3-thiazinan-2-imine
CID 136985011
methyl 4-hydroxy-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-5-carboxylate
CID 71724130
2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethylurea
CID 83109887
1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)prop-2-en-1-one
CID 105110985
2-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)prop-2-en-1-one
CID 105113140
2-amino-2-methyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)propanamide
CID 62844385
2-[(2-amino-2-oxoethyl)-(4,5,6,7-tetrahydro-1-benzothiophene-4-carbonyl)amino]acetic acid
CID 107434042

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]guanidine?
The IUPAC name of 2-[(4R)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]guanidine (CID 94880942) is 2-[(4R)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]guanidine.
What is the SMILES notation for 2-[(4R)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]guanidine?
The canonical SMILES for 2-[(4R)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]guanidine is NC(N)=N[C@@H]1CCCc2sccc21.
What is the InChIKey of 2-[(4R)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]guanidine?
The InChIKey is KPFNVNFYDBWOLP-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H13N3S/c10-9(11)12-7-2-1-3-8-6(7)4-5-13-8/h4-5,7H,1-3H2,(H4,10,11,12)/t7-/m1/s1.
What are the key properties of 2-[(4R)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]guanidine?
2-[(4R)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]guanidine has a molecular weight of 195.29 g/mol, XLogP of 1.40, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]guanidine is sourced from PubChem (CID 94880942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).