N-[(3-chloro-4-methylthiophen-2-yl)methyl]-N'-propan-2-ylpropane-1,3-diamine

C12H21ClN2S — CID 103401582

IUPACN-[(3-chloro-4-methylthiophen-2-yl)methyl]-N'-propan-2-ylpropane-1,3-diamine
SMILESCc1csc(CNCCCNC(C)C)c1Cl
InChIInChI=1S/C12H21ClN2S/c1-9(2)15-6-4-5-14-7-11-12(13)10(3)8-16-11/h8-9,14-15H,4-7H2,1-3H3
InChIKeyFHSBHXJUUUWSIX-UHFFFAOYSA-N
MW260.83 g/mol
LogP3.19
Rot. Bonds7

About N-[(3-chloro-4-methylthiophen-2-yl)methyl]-N'-propan-2-ylpropane-1,3-diamine

N-[(3-chloro-4-methylthiophen-2-yl)methyl]-N'-propan-2-ylpropane-1,3-diamine (PubChem CID 103401582) has the molecular formula C12H21ClN2S and a molecular weight of 260.83 g/mol. Its IUPAC name is N-[(3-chloro-4-methylthiophen-2-yl)methyl]-N'-propan-2-ylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[(3-chloro-4-methylthiophen-2-yl)methyl]-N'-propan-2-ylpropane-1,3-diamine
PubChem CID103401582
Molecular FormulaC12H21ClN2S
Molecular Weight260.83 g/mol
Exact Mass260.11
IUPAC NameN-[(3-chloro-4-methylthiophen-2-yl)methyl]-N'-propan-2-ylpropane-1,3-diamine
SMILESCc1csc(CNCCCNC(C)C)c1Cl
InChIInChI=1S/C12H21ClN2S/c1-9(2)15-6-4-5-14-7-11-12(13)10(3)8-16-11/h8-9,14-15H,4-7H2,1-3H3
InChIKeyFHSBHXJUUUWSIX-UHFFFAOYSA-N
XLogP3.19
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.83
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-methylthiophen-2-yl)methyl]-N'-propan-2-ylpropane-1,3-diamine?
The IUPAC name of N-[(3-chloro-4-methylthiophen-2-yl)methyl]-N'-propan-2-ylpropane-1,3-diamine (CID 103401582) is N-[(3-chloro-4-methylthiophen-2-yl)methyl]-N'-propan-2-ylpropane-1,3-diamine.
What is the SMILES notation for N-[(3-chloro-4-methylthiophen-2-yl)methyl]-N'-propan-2-ylpropane-1,3-diamine?
The canonical SMILES for N-[(3-chloro-4-methylthiophen-2-yl)methyl]-N'-propan-2-ylpropane-1,3-diamine is Cc1csc(CNCCCNC(C)C)c1Cl.
What is the InChIKey of N-[(3-chloro-4-methylthiophen-2-yl)methyl]-N'-propan-2-ylpropane-1,3-diamine?
The InChIKey is FHSBHXJUUUWSIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClN2S/c1-9(2)15-6-4-5-14-7-11-12(13)10(3)8-16-11/h8-9,14-15H,4-7H2,1-3H3.
What are the key properties of N-[(3-chloro-4-methylthiophen-2-yl)methyl]-N'-propan-2-ylpropane-1,3-diamine?
N-[(3-chloro-4-methylthiophen-2-yl)methyl]-N'-propan-2-ylpropane-1,3-diamine has a molecular weight of 260.83 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-methylthiophen-2-yl)methyl]-N'-propan-2-ylpropane-1,3-diamine is sourced from PubChem (CID 103401582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).