1-[[(Z)-3-methylpent-2-en-2-yl]-(2-methylprop-2-enyl)amino]ethanethiol

C12H23NS — CID 163878438

IUPAC1-[[(Z)-3-methylpent-2-en-2-yl]-(2-methylprop-2-enyl)amino]ethanethiol
SMILESC=C(C)CN(/C(C)=C(/C)CC)C(C)S
InChIInChI=1S/C12H23NS/c1-7-10(4)11(5)13(12(6)14)8-9(2)3/h12,14H,2,7-8H2,1,3-6H3/b11-10-
InChIKeyPQYRXNKUPBGBHF-KHPPLWFESA-N
MW213.39 g/mol
LogP3.84
Rot. Bonds5

About 1-[[(Z)-3-methylpent-2-en-2-yl]-(2-methylprop-2-enyl)amino]ethanethiol

1-[[(Z)-3-methylpent-2-en-2-yl]-(2-methylprop-2-enyl)amino]ethanethiol (PubChem CID 163878438) has the molecular formula C12H23NS and a molecular weight of 213.39 g/mol. Its IUPAC name is 1-[[(Z)-3-methylpent-2-en-2-yl]-(2-methylprop-2-enyl)amino]ethanethiol.

Molecular Properties

Compound Name1-[[(Z)-3-methylpent-2-en-2-yl]-(2-methylprop-2-enyl)amino]ethanethiol
PubChem CID163878438
Molecular FormulaC12H23NS
Molecular Weight213.39 g/mol
Exact Mass213.16
IUPAC Name1-[[(Z)-3-methylpent-2-en-2-yl]-(2-methylprop-2-enyl)amino]ethanethiol
SMILESC=C(C)CN(/C(C)=C(/C)CC)C(C)S
InChIInChI=1S/C12H23NS/c1-7-10(4)11(5)13(12(6)14)8-9(2)3/h12,14H,2,7-8H2,1,3-6H3/b11-10-
InChIKeyPQYRXNKUPBGBHF-KHPPLWFESA-N
XLogP3.84
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.39
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1-[[(Z)-3-methylpent-2-en-2-yl]-(2-methylprop-2-enyl)amino]ethanethiol 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

3-[Methyl(5-methylhept-4-en-3-yl)amino]propane-1-thiol
CID 123747289
(3Z)-2,4-dimethyl-3-[methyl(prop-2-enyl)amino]hexa-3,5-diene-2-thiol
CID 146429775
4-[methyl-[(3E,5Z)-8-methylnona-1,3,5,8-tetraen-2-yl]amino]butane-1-thiol
CID 146536131
2-[2-Methylpent-3-enyl(propyl)amino]prop-2-ene-1-thiol
CID 166830301
3-(2,6-Dimethyl-4-propan-2-ylidene-1-pyridinyl)propane-1-thiol
CID 166918646
1-(5-ethyl-3,6-dihydro-2H-pyridin-1-yl)ethanethiol
CID 167040023
(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)methanethiol
CID 117205536
(1-ethyl-3,6-dihydro-2H-pyridin-5-yl)methanethiol
CID 117205596
(1-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl)methanethiol
CID 117205597
2-(1-ethyl-3,6-dihydro-2H-pyridin-5-yl)ethanethiol
CID 117205653
2-(1-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl)ethanethiol
CID 117205655

Frequently Asked Questions

What is the IUPAC name of 1-[[(Z)-3-methylpent-2-en-2-yl]-(2-methylprop-2-enyl)amino]ethanethiol?
The IUPAC name of 1-[[(Z)-3-methylpent-2-en-2-yl]-(2-methylprop-2-enyl)amino]ethanethiol (CID 163878438) is 1-[[(Z)-3-methylpent-2-en-2-yl]-(2-methylprop-2-enyl)amino]ethanethiol.
What is the SMILES notation for 1-[[(Z)-3-methylpent-2-en-2-yl]-(2-methylprop-2-enyl)amino]ethanethiol?
The canonical SMILES for 1-[[(Z)-3-methylpent-2-en-2-yl]-(2-methylprop-2-enyl)amino]ethanethiol is C=C(C)CN(/C(C)=C(/C)CC)C(C)S.
What is the InChIKey of 1-[[(Z)-3-methylpent-2-en-2-yl]-(2-methylprop-2-enyl)amino]ethanethiol?
The InChIKey is PQYRXNKUPBGBHF-KHPPLWFESA-N. The full InChI is InChI=1S/C12H23NS/c1-7-10(4)11(5)13(12(6)14)8-9(2)3/h12,14H,2,7-8H2,1,3-6H3/b11-10-.
What are the key properties of 1-[[(Z)-3-methylpent-2-en-2-yl]-(2-methylprop-2-enyl)amino]ethanethiol?
1-[[(Z)-3-methylpent-2-en-2-yl]-(2-methylprop-2-enyl)amino]ethanethiol has a molecular weight of 213.39 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(Z)-3-methylpent-2-en-2-yl]-(2-methylprop-2-enyl)amino]ethanethiol is sourced from PubChem (CID 163878438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).