2-amino-5-[1-(aminomethyl)cyclopropyl]benzenethiol

C10H14N2S — CID 116994274

IUPAC2-amino-5-[1-(aminomethyl)cyclopropyl]benzenethiol
SMILESNCC1(c2ccc(N)c(S)c2)CC1
InChIInChI=1S/C10H14N2S/c11-6-10(3-4-10)7-1-2-8(12)9(13)5-7/h1-2,5,13H,3-4,6,11-12H2
InChIKeyBPBBRWMRIZWFSR-UHFFFAOYSA-N
MW194.30 g/mol
LogP1.55
Rot. Bonds2

About 2-amino-5-[1-(aminomethyl)cyclopropyl]benzenethiol

2-amino-5-[1-(aminomethyl)cyclopropyl]benzenethiol (PubChem CID 116994274) has the molecular formula C10H14N2S and a molecular weight of 194.30 g/mol. Its IUPAC name is 2-amino-5-[1-(aminomethyl)cyclopropyl]benzenethiol.

Molecular Properties

Compound Name2-amino-5-[1-(aminomethyl)cyclopropyl]benzenethiol
PubChem CID116994274
Molecular FormulaC10H14N2S
Molecular Weight194.30 g/mol
Exact Mass194.09
IUPAC Name2-amino-5-[1-(aminomethyl)cyclopropyl]benzenethiol
SMILESNCC1(c2ccc(N)c(S)c2)CC1
InChIInChI=1S/C10H14N2S/c11-6-10(3-4-10)7-1-2-8(12)9(13)5-7/h1-2,5,13H,3-4,6,11-12H2
InChIKeyBPBBRWMRIZWFSR-UHFFFAOYSA-N
XLogP1.55
TPSA52.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.30
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[1-(aminomethyl)cyclopropyl]benzenethiol?
The IUPAC name of 2-amino-5-[1-(aminomethyl)cyclopropyl]benzenethiol (CID 116994274) is 2-amino-5-[1-(aminomethyl)cyclopropyl]benzenethiol.
What is the SMILES notation for 2-amino-5-[1-(aminomethyl)cyclopropyl]benzenethiol?
The canonical SMILES for 2-amino-5-[1-(aminomethyl)cyclopropyl]benzenethiol is NCC1(c2ccc(N)c(S)c2)CC1.
What is the InChIKey of 2-amino-5-[1-(aminomethyl)cyclopropyl]benzenethiol?
The InChIKey is BPBBRWMRIZWFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2S/c11-6-10(3-4-10)7-1-2-8(12)9(13)5-7/h1-2,5,13H,3-4,6,11-12H2.
What are the key properties of 2-amino-5-[1-(aminomethyl)cyclopropyl]benzenethiol?
2-amino-5-[1-(aminomethyl)cyclopropyl]benzenethiol has a molecular weight of 194.30 g/mol, XLogP of 1.55, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[1-(aminomethyl)cyclopropyl]benzenethiol is sourced from PubChem (CID 116994274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).