3-(aminomethyl)-2-methyl-N-prop-2-ynylthian-3-amine

C10H18N2S — CID 79951330

IUPAC3-(aminomethyl)-2-methyl-N-prop-2-ynylthian-3-amine
SMILESC#CCNC1(CN)CCCSC1C
InChIInChI=1S/C10H18N2S/c1-3-6-12-10(8-11)5-4-7-13-9(10)2/h1,9,12H,4-8,11H2,2H3
InChIKeySHJOEMMSPKIJEY-UHFFFAOYSA-N
MW198.33 g/mol
LogP0.82
Rot. Bonds3

About 3-(aminomethyl)-2-methyl-N-prop-2-ynylthian-3-amine

3-(aminomethyl)-2-methyl-N-prop-2-ynylthian-3-amine (PubChem CID 79951330) has the molecular formula C10H18N2S and a molecular weight of 198.33 g/mol. Its IUPAC name is 3-(aminomethyl)-2-methyl-N-prop-2-ynylthian-3-amine.

Molecular Properties

Compound Name3-(aminomethyl)-2-methyl-N-prop-2-ynylthian-3-amine
PubChem CID79951330
Molecular FormulaC10H18N2S
Molecular Weight198.33 g/mol
Exact Mass198.12
IUPAC Name3-(aminomethyl)-2-methyl-N-prop-2-ynylthian-3-amine
SMILESC#CCNC1(CN)CCCSC1C
InChIInChI=1S/C10H18N2S/c1-3-6-12-10(8-11)5-4-7-13-9(10)2/h1,9,12H,4-8,11H2,2H3
InChIKeySHJOEMMSPKIJEY-UHFFFAOYSA-N
XLogP0.82
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.33
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(aminomethyl)-2-methyl-N-prop-2-ynylcyclohexan-1-amine
CID 65382192
3-(aminomethyl)-N-(2-methoxypropyl)-2-methylthian-3-amine
CID 102697085
1-(aminomethyl)-2,4,4-trimethyl-N-prop-2-ynylcyclopentan-1-amine
CID 106663181
1-(aminomethyl)-N-prop-2-ynylcyclobutan-1-amine
CID 79520652
3-(aminomethyl)-N-(2-bromo-5-methylphenyl)-2-methylthian-3-amine
CID 82757267
3-(aminomethyl)-2-methyl-N,N-bis(2-methylpropyl)thian-3-amine
CID 79951219
3-(aminomethyl)-N-ethyl-2-methyl-N-propylthian-3-amine
CID 79957162
1-(aminomethyl)-4-ethyl-N-prop-2-ynylcycloheptan-1-amine
CID 65380981
[2-[[3-(aminomethyl)-2-methylthiolan-3-yl]amino]cyclohexyl]methanol
CID 114178599
1-(aminomethyl)-4-tert-butyl-N-prop-2-ynylcyclohexan-1-amine
CID 65382191
1-(aminomethyl)-N-ethyl-2-methylcyclopentan-1-amine
CID 65045214
4-(aminomethyl)-N-prop-2-ynyloxan-4-amine
CID 65379972

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-2-methyl-N-prop-2-ynylthian-3-amine?
The IUPAC name of 3-(aminomethyl)-2-methyl-N-prop-2-ynylthian-3-amine (CID 79951330) is 3-(aminomethyl)-2-methyl-N-prop-2-ynylthian-3-amine.
What is the SMILES notation for 3-(aminomethyl)-2-methyl-N-prop-2-ynylthian-3-amine?
The canonical SMILES for 3-(aminomethyl)-2-methyl-N-prop-2-ynylthian-3-amine is C#CCNC1(CN)CCCSC1C.
What is the InChIKey of 3-(aminomethyl)-2-methyl-N-prop-2-ynylthian-3-amine?
The InChIKey is SHJOEMMSPKIJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2S/c1-3-6-12-10(8-11)5-4-7-13-9(10)2/h1,9,12H,4-8,11H2,2H3.
What are the key properties of 3-(aminomethyl)-2-methyl-N-prop-2-ynylthian-3-amine?
3-(aminomethyl)-2-methyl-N-prop-2-ynylthian-3-amine has a molecular weight of 198.33 g/mol, XLogP of 0.82, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-2-methyl-N-prop-2-ynylthian-3-amine is sourced from PubChem (CID 79951330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).