prop-2-enyl-(prop-2-enylamino)carbamothioic S-acid

C7H12N2OS — CID 88813145

IUPACprop-2-enyl-(prop-2-enylamino)carbamothioic S-acid
SMILESC=CCNN(CC=C)C(=O)S
InChIInChI=1S/C7H12N2OS/c1-3-5-8-9(6-4-2)7(10)11/h3-4,8H,1-2,5-6H2,(H,10,11)
InChIKeyATSGDDKOHUKUQB-UHFFFAOYSA-N
MW172.25 g/mol
LogP1.21
Rot. Bonds5

About prop-2-enyl-(prop-2-enylamino)carbamothioic S-acid

prop-2-enyl-(prop-2-enylamino)carbamothioic S-acid (PubChem CID 88813145) has the molecular formula C7H12N2OS and a molecular weight of 172.25 g/mol. Its IUPAC name is prop-2-enyl-(prop-2-enylamino)carbamothioic S-acid.

Molecular Properties

Compound Nameprop-2-enyl-(prop-2-enylamino)carbamothioic S-acid
PubChem CID88813145
Molecular FormulaC7H12N2OS
Molecular Weight172.25 g/mol
Exact Mass172.07
IUPAC Nameprop-2-enyl-(prop-2-enylamino)carbamothioic S-acid
SMILESC=CCNN(CC=C)C(=O)S
InChIInChI=1S/C7H12N2OS/c1-3-5-8-9(6-4-2)7(10)11/h3-4,8H,1-2,5-6H2,(H,10,11)
InChIKeyATSGDDKOHUKUQB-UHFFFAOYSA-N
XLogP1.21
TPSA32.34 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[bis(prop-2-enyl)amino]-N-prop-2-enylprop-2-enamide
CID 87504024
bis(prop-2-enyl)carbamothioic S-acid;carbamothioic S-acid
CID 87059651
N-prop-2-enylpropan-1-amine;prop-2-enyl(propyl)carbamothioic S-acid
CID 86741157
3-amino-N'-prop-2-enyl-N-propylpropanehydrazide
CID 87500545
1-ethenyl-1,3-bis(prop-2-enyl)urea
CID 174961911
2-[methyl-[2-[methyl(prop-2-enyl)amino]ethyl]amino]ethanethioic S-acid
CID 87472659
N,N-bis(prop-2-enyl)prop-2-en-1-amine;carbonic acid
CID 173029925
N-ethylprop-2-en-1-amine;ethyl(prop-2-enyl)carbamodithioic acid
CID 88674834
1,5-bis[bis(prop-2-enyl)amino]pentan-3-one
CID 174738090
methanethiol;prop-2-enylcarbamic acid
CID 175464551
carbonic acid;N,N-dihydroxyprop-2-en-1-amine
CID 129188900
1-ethyl-3-methyl-1-prop-2-enylurea
CID 115597941

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl-(prop-2-enylamino)carbamothioic S-acid?
The IUPAC name of prop-2-enyl-(prop-2-enylamino)carbamothioic S-acid (CID 88813145) is prop-2-enyl-(prop-2-enylamino)carbamothioic S-acid.
What is the SMILES notation for prop-2-enyl-(prop-2-enylamino)carbamothioic S-acid?
The canonical SMILES for prop-2-enyl-(prop-2-enylamino)carbamothioic S-acid is C=CCNN(CC=C)C(=O)S.
What is the InChIKey of prop-2-enyl-(prop-2-enylamino)carbamothioic S-acid?
The InChIKey is ATSGDDKOHUKUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2OS/c1-3-5-8-9(6-4-2)7(10)11/h3-4,8H,1-2,5-6H2,(H,10,11).
What are the key properties of prop-2-enyl-(prop-2-enylamino)carbamothioic S-acid?
prop-2-enyl-(prop-2-enylamino)carbamothioic S-acid has a molecular weight of 172.25 g/mol, XLogP of 1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl-(prop-2-enylamino)carbamothioic S-acid is sourced from PubChem (CID 88813145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).