N'-(3,4-dihydro-2H-thiochromen-6-yl)propane-1,3-diamine

C12H18N2S — CID 115197135

IUPACN'-(3,4-dihydro-2H-thiochromen-6-yl)propane-1,3-diamine
SMILESNCCCNc1ccc2c(c1)CCCS2
InChIInChI=1S/C12H18N2S/c13-6-2-7-14-11-4-5-12-10(9-11)3-1-8-15-12/h4-5,9,14H,1-3,6-8,13H2
InChIKeyKJKPURRTBVNZGX-UHFFFAOYSA-N
MW222.36 g/mol
LogP2.49
Rot. Bonds4

About N'-(3,4-dihydro-2H-thiochromen-6-yl)propane-1,3-diamine

N'-(3,4-dihydro-2H-thiochromen-6-yl)propane-1,3-diamine (PubChem CID 115197135) has the molecular formula C12H18N2S and a molecular weight of 222.36 g/mol. Its IUPAC name is N'-(3,4-dihydro-2H-thiochromen-6-yl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-(3,4-dihydro-2H-thiochromen-6-yl)propane-1,3-diamine
PubChem CID115197135
Molecular FormulaC12H18N2S
Molecular Weight222.36 g/mol
Exact Mass222.12
IUPAC NameN'-(3,4-dihydro-2H-thiochromen-6-yl)propane-1,3-diamine
SMILESNCCCNc1ccc2c(c1)CCCS2
InChIInChI=1S/C12H18N2S/c13-6-2-7-14-11-4-5-12-10(9-11)3-1-8-15-12/h4-5,9,14H,1-3,6-8,13H2
InChIKeyKJKPURRTBVNZGX-UHFFFAOYSA-N
XLogP2.49
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.36
LogP ≤ 52.49
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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Related Compounds

N-(2-chloroethyl)-3,4-dihydro-2H-thiochromen-6-amine
CID 115214647
3-N-(3,4-dihydro-2H-thiochromen-6-yl)-3-methylbutane-1,3-diamine
CID 115134491
N'-(3,4-dihydro-2H-thiochromen-6-yl)-2-methylpropane-1,3-diamine
CID 115198310
1-amino-3-(3,4-dihydro-2H-thiochromen-6-ylamino)propan-2-ol
CID 115121169
N-(methoxymethyl)-3,4-dihydro-2H-thiochromen-6-amine
CID 115258276
N'-(3,4-dihydro-2H-thiochromen-6-ylmethyl)butane-1,4-diamine
CID 115201247
N'-(2,3-dihydro-1H-inden-5-yl)pentane-1,5-diamine
CID 59229873
methyl 2-(3,4-dihydro-2H-thiochromen-6-ylamino)acetate
CID 115232712
3-amino-4-(3,4-dihydro-2H-thiochromen-6-ylamino)butanoic acid
CID 115241504
N-(piperidin-2-ylmethyl)-3,4-dihydro-2H-thiochromen-6-amine
CID 115209215
N'-(5,6,7,8-tetrahydronaphthalen-2-yl)ethane-1,2-diamine
CID 82490968
4-N-(3,4-dihydro-2H-thiochromen-6-yl)cyclohexane-1,4-diamine
CID 115149711

Frequently Asked Questions

What is the IUPAC name of N'-(3,4-dihydro-2H-thiochromen-6-yl)propane-1,3-diamine?
The IUPAC name of N'-(3,4-dihydro-2H-thiochromen-6-yl)propane-1,3-diamine (CID 115197135) is N'-(3,4-dihydro-2H-thiochromen-6-yl)propane-1,3-diamine.
What is the SMILES notation for N'-(3,4-dihydro-2H-thiochromen-6-yl)propane-1,3-diamine?
The canonical SMILES for N'-(3,4-dihydro-2H-thiochromen-6-yl)propane-1,3-diamine is NCCCNc1ccc2c(c1)CCCS2.
What is the InChIKey of N'-(3,4-dihydro-2H-thiochromen-6-yl)propane-1,3-diamine?
The InChIKey is KJKPURRTBVNZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2S/c13-6-2-7-14-11-4-5-12-10(9-11)3-1-8-15-12/h4-5,9,14H,1-3,6-8,13H2.
What are the key properties of N'-(3,4-dihydro-2H-thiochromen-6-yl)propane-1,3-diamine?
N'-(3,4-dihydro-2H-thiochromen-6-yl)propane-1,3-diamine has a molecular weight of 222.36 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3,4-dihydro-2H-thiochromen-6-yl)propane-1,3-diamine is sourced from PubChem (CID 115197135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).