N-(3-chloro-2-methylprop-2-enyl)thian-3-amine

C9H16ClNS — CID 106438122

IUPACN-(3-chloro-2-methylprop-2-enyl)thian-3-amine
SMILESCC(=CCl)CNC1CCCSC1
InChIInChI=1S/C9H16ClNS/c1-8(5-10)6-11-9-3-2-4-12-7-9/h5,9,11H,2-4,6-7H2,1H3
InChIKeyANNHJMFEXPKUJK-UHFFFAOYSA-N
MW205.75 g/mol
LogP2.61
Rot. Bonds3

About N-(3-chloro-2-methylprop-2-enyl)thian-3-amine

N-(3-chloro-2-methylprop-2-enyl)thian-3-amine (PubChem CID 106438122) has the molecular formula C9H16ClNS and a molecular weight of 205.75 g/mol. Its IUPAC name is N-(3-chloro-2-methylprop-2-enyl)thian-3-amine.

Molecular Properties

Compound NameN-(3-chloro-2-methylprop-2-enyl)thian-3-amine
PubChem CID106438122
Molecular FormulaC9H16ClNS
Molecular Weight205.75 g/mol
Exact Mass205.07
IUPAC NameN-(3-chloro-2-methylprop-2-enyl)thian-3-amine
SMILESCC(=CCl)CNC1CCCSC1
InChIInChI=1S/C9H16ClNS/c1-8(5-10)6-11-9-3-2-4-12-7-9/h5,9,11H,2-4,6-7H2,1H3
InChIKeyANNHJMFEXPKUJK-UHFFFAOYSA-N
XLogP2.61
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.75
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-(3-chloro-2-methylprop-2-enyl)thian-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-methylbut-2-enyl)thian-4-amine
CID 103522690
N-(3-methylbut-2-enyl)thian-3-amine
CID 103522733
N-(2-chloroprop-2-enyl)thian-3-amine
CID 104176410
N-(2,3-dichloroprop-2-enyl)-4-ethylsulfanylbutan-2-amine
CID 104874897
2-methyl-N-(3-methylbut-2-enyl)thian-3-amine
CID 106180315
N-(3-chloro-2-methylprop-2-enyl)-1,1-dioxothian-4-amine
CID 106437492
N-(3-chloro-2-methylprop-2-enyl)-1,1-dioxothian-3-amine
CID 106437775
3-chloro-2-methyl-N-(3-methylsulfanylpropyl)prop-2-en-1-amine
CID 106437778
3-chloro-2-methyl-N-(thiolan-2-ylmethyl)prop-2-en-1-amine
CID 106437912
3-chloro-2-methyl-N-(thian-2-ylmethyl)prop-2-en-1-amine
CID 106437913
3-chloro-2-methyl-N-(1-methylsulfanylpropan-2-yl)prop-2-en-1-amine
CID 106438084
N-(3-chloro-2-methylprop-2-enyl)-4-methylsulfanylbutan-2-amine
CID 106438088

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylprop-2-enyl)thian-3-amine?
The IUPAC name of N-(3-chloro-2-methylprop-2-enyl)thian-3-amine (CID 106438122) is N-(3-chloro-2-methylprop-2-enyl)thian-3-amine.
What is the SMILES notation for N-(3-chloro-2-methylprop-2-enyl)thian-3-amine?
The canonical SMILES for N-(3-chloro-2-methylprop-2-enyl)thian-3-amine is CC(=CCl)CNC1CCCSC1.
What is the InChIKey of N-(3-chloro-2-methylprop-2-enyl)thian-3-amine?
The InChIKey is ANNHJMFEXPKUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClNS/c1-8(5-10)6-11-9-3-2-4-12-7-9/h5,9,11H,2-4,6-7H2,1H3.
What are the key properties of N-(3-chloro-2-methylprop-2-enyl)thian-3-amine?
N-(3-chloro-2-methylprop-2-enyl)thian-3-amine has a molecular weight of 205.75 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylprop-2-enyl)thian-3-amine is sourced from PubChem (CID 106438122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).