(but-1-en-2-ylamino)methanethiol

C5H11NS — CID 139388026

IUPAC(but-1-en-2-ylamino)methanethiol
SMILESC=C(CC)NCS
InChIInChI=1S/C5H11NS/c1-3-5(2)6-4-7/h6-7H,2-4H2,1H3
InChIKeyUTFDDSCKMSIPFS-UHFFFAOYSA-N
MW117.22 g/mol
LogP1.39
Rot. Bonds3

About (but-1-en-2-ylamino)methanethiol

(but-1-en-2-ylamino)methanethiol (PubChem CID 139388026) has the molecular formula C5H11NS and a molecular weight of 117.22 g/mol. Its IUPAC name is (but-1-en-2-ylamino)methanethiol.

Molecular Properties

Compound Name(but-1-en-2-ylamino)methanethiol
PubChem CID139388026
Molecular FormulaC5H11NS
Molecular Weight117.22 g/mol
Exact Mass117.06
IUPAC Name(but-1-en-2-ylamino)methanethiol
SMILESC=C(CC)NCS
InChIInChI=1S/C5H11NS/c1-3-5(2)6-4-7/h6-7H,2-4H2,1H3
InChIKeyUTFDDSCKMSIPFS-UHFFFAOYSA-N
XLogP1.39
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.22
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-methylbut-1-en-2-amine
CID 22381078
4-(Methylamino)pent-4-ene-1-thiol
CID 58262283
CID 59901915
CID 59901915
(Z)-2-(methylamino)prop-1-ene-1-thiol
CID 87767509
N-methyl-4-methylsulfanylbut-1-en-2-amine
CID 88219564
(Z)-3-methyl-2-(methylamino)but-1-ene-1-thiol
CID 88276482
(Z)-2-(methylamino)but-1-ene-1-thiol
CID 88978512
(Z)-2-(ethylamino)but-1-ene-1-thiol
CID 89196747
5-(Methylamino)hex-5-ene-2-thiol
CID 134365108
2-(Methylamino)prop-2-ene-1-thiol
CID 135182208
3-(Methylamino)but-3-ene-2-thiol
CID 135267600
(Prop-1-en-2-ylamino)methanethiol
CID 138690538

Frequently Asked Questions

What is the IUPAC name of (but-1-en-2-ylamino)methanethiol?
The IUPAC name of (but-1-en-2-ylamino)methanethiol (CID 139388026) is (but-1-en-2-ylamino)methanethiol.
What is the SMILES notation for (but-1-en-2-ylamino)methanethiol?
The canonical SMILES for (but-1-en-2-ylamino)methanethiol is C=C(CC)NCS.
What is the InChIKey of (but-1-en-2-ylamino)methanethiol?
The InChIKey is UTFDDSCKMSIPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NS/c1-3-5(2)6-4-7/h6-7H,2-4H2,1H3.
What are the key properties of (but-1-en-2-ylamino)methanethiol?
(but-1-en-2-ylamino)methanethiol has a molecular weight of 117.22 g/mol, XLogP of 1.39, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (but-1-en-2-ylamino)methanethiol is sourced from PubChem (CID 139388026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).