N-prop-2-enylpropan-1-amine;prop-2-enyl(propyl)carbamothioic S-acid

C13H26N2OS — CID 86741157

IUPACN-prop-2-enylpropan-1-amine;prop-2-enyl(propyl)carbamothioic S-acid
SMILESC=CCN(CCC)C(=O)S.C=CCNCCC
InChIInChI=1S/C7H13NOS.C6H13N/c1-3-5-8(6-4-2)7(9)10;1-3-5-7-6-4-2/h3H,1,4-6H2,2H3,(H,9,10);3,7H,1,4-6H2,2H3
InChIKeyIKTIDSDKOONEBP-UHFFFAOYSA-N
MW258.43 g/mol
LogP3.11
Rot. Bonds8

About N-prop-2-enylpropan-1-amine;prop-2-enyl(propyl)carbamothioic S-acid

N-prop-2-enylpropan-1-amine;prop-2-enyl(propyl)carbamothioic S-acid (PubChem CID 86741157) has the molecular formula C13H26N2OS and a molecular weight of 258.43 g/mol. Its IUPAC name is N-prop-2-enylpropan-1-amine;prop-2-enyl(propyl)carbamothioic S-acid.

Molecular Properties

Compound NameN-prop-2-enylpropan-1-amine;prop-2-enyl(propyl)carbamothioic S-acid
PubChem CID86741157
Molecular FormulaC13H26N2OS
Molecular Weight258.43 g/mol
Exact Mass258.18
IUPAC NameN-prop-2-enylpropan-1-amine;prop-2-enyl(propyl)carbamothioic S-acid
SMILESC=CCN(CCC)C(=O)S.C=CCNCCC
InChIInChI=1S/C7H13NOS.C6H13N/c1-3-5-8(6-4-2)7(9)10;1-3-5-7-6-4-2/h3H,1,4-6H2,2H3,(H,9,10);3,7H,1,4-6H2,2H3
InChIKeyIKTIDSDKOONEBP-UHFFFAOYSA-N
XLogP3.11
TPSA32.34 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.43
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethane;N-prop-2-enyl-N-propylprop-2-enamide
CID 143794226
N-ethyl-2-(prop-2-enylamino)-N-propylacetamide
CID 79286208
bis(prop-2-enyl)carbamothioic S-acid;carbamothioic S-acid
CID 87059651
2,2-dichloro-N-prop-2-enyl-N-propylacetamide
CID 21403948
N-ethylprop-2-en-1-amine;ethyl(prop-2-enyl)carbamodithioic acid
CID 88674834
3-[acetyl(prop-2-enyl)amino]-N-propylpropanamide
CID 113115511
N-prop-2-enyl-2-(propylamino)acetamide
CID 54819030
N',N'-bis(prop-2-enyl)-N-propylbutane-1,4-diamine
CID 62437868
phosphoric acid;N-prop-2-enyldodecan-1-amine
CID 174431091
(2S)-2-hydroxy-4-[[prop-2-enyl(propyl)carbamoyl]amino]butanoic acid
CID 107840714
N-propyl-N-[2-(propylamino)ethyl]acetamide
CID 118586484
prop-2-enyl-(prop-2-enylamino)carbamothioic S-acid
CID 88813145

Frequently Asked Questions

What is the IUPAC name of N-prop-2-enylpropan-1-amine;prop-2-enyl(propyl)carbamothioic S-acid?
The IUPAC name of N-prop-2-enylpropan-1-amine;prop-2-enyl(propyl)carbamothioic S-acid (CID 86741157) is N-prop-2-enylpropan-1-amine;prop-2-enyl(propyl)carbamothioic S-acid.
What is the SMILES notation for N-prop-2-enylpropan-1-amine;prop-2-enyl(propyl)carbamothioic S-acid?
The canonical SMILES for N-prop-2-enylpropan-1-amine;prop-2-enyl(propyl)carbamothioic S-acid is C=CCN(CCC)C(=O)S.C=CCNCCC.
What is the InChIKey of N-prop-2-enylpropan-1-amine;prop-2-enyl(propyl)carbamothioic S-acid?
The InChIKey is IKTIDSDKOONEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NOS.C6H13N/c1-3-5-8(6-4-2)7(9)10;1-3-5-7-6-4-2/h3H,1,4-6H2,2H3,(H,9,10);3,7H,1,4-6H2,2H3.
What are the key properties of N-prop-2-enylpropan-1-amine;prop-2-enyl(propyl)carbamothioic S-acid?
N-prop-2-enylpropan-1-amine;prop-2-enyl(propyl)carbamothioic S-acid has a molecular weight of 258.43 g/mol, XLogP of 3.11, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-prop-2-enylpropan-1-amine;prop-2-enyl(propyl)carbamothioic S-acid is sourced from PubChem (CID 86741157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).