4-(carbamothioylamino)but-2-enoic acid

C5H8N2O2S — CID 173095976

IUPAC4-(carbamothioylamino)but-2-enoic acid
SMILESNC(=S)NCC=CC(=O)O
InChIInChI=1S/C5H8N2O2S/c6-5(10)7-3-1-2-4(8)9/h1-2H,3H2,(H,8,9)(H3,6,7,10)
InChIKeyKLLUINCEWUHCON-UHFFFAOYSA-N
MW160.20 g/mol
LogP-0.54
Rot. Bonds3

About 4-(carbamothioylamino)but-2-enoic acid

4-(carbamothioylamino)but-2-enoic acid (PubChem CID 173095976) has the molecular formula C5H8N2O2S and a molecular weight of 160.20 g/mol. Its IUPAC name is 4-(carbamothioylamino)but-2-enoic acid.

Molecular Properties

Compound Name4-(carbamothioylamino)but-2-enoic acid
PubChem CID173095976
Molecular FormulaC5H8N2O2S
Molecular Weight160.20 g/mol
Exact Mass160.03
IUPAC Name4-(carbamothioylamino)but-2-enoic acid
SMILESNC(=S)NCC=CC(=O)O
InChIInChI=1S/C5H8N2O2S/c6-5(10)7-3-1-2-4(8)9/h1-2H,3H2,(H,8,9)(H3,6,7,10)
InChIKeyKLLUINCEWUHCON-UHFFFAOYSA-N
XLogP-0.54
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.20
LogP ≤ 5-0.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(dithiocarboxyamino)but-2-enoic acid
CID 173366182
(E)-4-[(2-bromoacetyl)amino]but-2-enoic acid
CID 20541445
(Z)-4-(methylamino)but-2-enoic acid
CID 148708866
(E)-4-(ethylamino)but-2-enoic acid
CID 87647072
hepta-2,5-dienedioic acid
CID 74058962
(E)-4-[(4-amino-4-oxobutan-2-yl)amino]but-2-enoic acid
CID 103267449
(E)-pent-2-enoic acid
CID 638122
4-(prop-2-enylamino)but-2-enoic acid
CID 174638295
4-(4-aminobutylamino)but-2-enoic acid
CID 91073878
pent-2-enoic acid;hydrochloride
CID 156883966
N-carbamothioylacetamide;prop-2-enylthiourea
CID 174513700
(E)-4-[(3-carbamoylmorpholine-4-carbonyl)amino]but-2-enoic acid
CID 112746698

Frequently Asked Questions

What is the IUPAC name of 4-(carbamothioylamino)but-2-enoic acid?
The IUPAC name of 4-(carbamothioylamino)but-2-enoic acid (CID 173095976) is 4-(carbamothioylamino)but-2-enoic acid.
What is the SMILES notation for 4-(carbamothioylamino)but-2-enoic acid?
The canonical SMILES for 4-(carbamothioylamino)but-2-enoic acid is NC(=S)NCC=CC(=O)O.
What is the InChIKey of 4-(carbamothioylamino)but-2-enoic acid?
The InChIKey is KLLUINCEWUHCON-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2O2S/c6-5(10)7-3-1-2-4(8)9/h1-2H,3H2,(H,8,9)(H3,6,7,10).
What are the key properties of 4-(carbamothioylamino)but-2-enoic acid?
4-(carbamothioylamino)but-2-enoic acid has a molecular weight of 160.20 g/mol, XLogP of -0.54, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(carbamothioylamino)but-2-enoic acid is sourced from PubChem (CID 173095976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).