(4E)-4-[[(Z)-4-carboxybutan-2-ylideneamino]carbamothioylhydrazinylidene]pentanoic acid

C11H18N4O4S — CID 6251262

IUPAC(4E)-4-[[(Z)-4-carboxybutan-2-ylideneamino]carbamothioylhydrazinylidene]pentanoic acid
SMILESC/C(CCC(=O)O)=N/NC(=S)N/N=C(\C)CCC(=O)O
InChIInChI=1S/C11H18N4O4S/c1-7(3-5-9(16)17)12-14-11(20)15-13-8(2)4-6-10(18)19/h3-6H2,1-2H3,(H,16,17)(H,18,19)(H2,14,15,20)/b12-7-,13-8+
InChIKeyYFTWBRKYFXQICM-HAKHBUOSSA-N
MW302.36 g/mol
LogP0.93
Rot. Bonds8

About (4E)-4-[[(Z)-4-carboxybutan-2-ylideneamino]carbamothioylhydrazinylidene]pentanoic acid

(4E)-4-[[(Z)-4-carboxybutan-2-ylideneamino]carbamothioylhydrazinylidene]pentanoic acid (PubChem CID 6251262) has the molecular formula C11H18N4O4S and a molecular weight of 302.36 g/mol. Its IUPAC name is (4E)-4-[[(Z)-4-carboxybutan-2-ylideneamino]carbamothioylhydrazinylidene]pentanoic acid.

Molecular Properties

Compound Name(4E)-4-[[(Z)-4-carboxybutan-2-ylideneamino]carbamothioylhydrazinylidene]pentanoic acid
PubChem CID6251262
Molecular FormulaC11H18N4O4S
Molecular Weight302.36 g/mol
Exact Mass302.10
IUPAC Name(4E)-4-[[(Z)-4-carboxybutan-2-ylideneamino]carbamothioylhydrazinylidene]pentanoic acid
SMILESC/C(CCC(=O)O)=N/NC(=S)N/N=C(\C)CCC(=O)O
InChIInChI=1S/C11H18N4O4S/c1-7(3-5-9(16)17)12-14-11(20)15-13-8(2)4-6-10(18)19/h3-6H2,1-2H3,(H,16,17)(H,18,19)(H2,14,15,20)/b12-7-,13-8+
InChIKeyYFTWBRKYFXQICM-HAKHBUOSSA-N
XLogP0.93
TPSA123.38 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 50.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(tert-butylhydrazinylidene)pentanoic acid
CID 88817023
(2Z)-2-(ethylcarbamothioylhydrazinylidene)pentanedioic acid
CID 101362014
4-tert-butyliminopentanoic acid
CID 146611944
4-[(2E)-2-(4-carboxybutan-2-ylidene)hydrazinyl]benzoic acid
CID 5354683
[(Z)-hexan-2-ylideneamino]urea
CID 6152474
4-[(4-methoxyphenyl)hydrazinylidene]pentanoic acid
CID 131854983
acetamide;butanedioic acid
CID 175267619
4-(methylcarbamothioylhydrazinylidene)-4-thiophen-2-ylbutanoic acid
CID 4690416
2-(methylcarbamothioylhydrazinylidene)propanoic acid
CID 5000662
N-(hexan-2-ylideneamino)heptanamide
CID 4616391
N-(hexan-2-ylideneamino)octanamide
CID 4148475
azane;butanedioic acid;methanol
CID 131741728

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[(Z)-4-carboxybutan-2-ylideneamino]carbamothioylhydrazinylidene]pentanoic acid?
The IUPAC name of (4E)-4-[[(Z)-4-carboxybutan-2-ylideneamino]carbamothioylhydrazinylidene]pentanoic acid (CID 6251262) is (4E)-4-[[(Z)-4-carboxybutan-2-ylideneamino]carbamothioylhydrazinylidene]pentanoic acid.
What is the SMILES notation for (4E)-4-[[(Z)-4-carboxybutan-2-ylideneamino]carbamothioylhydrazinylidene]pentanoic acid?
The canonical SMILES for (4E)-4-[[(Z)-4-carboxybutan-2-ylideneamino]carbamothioylhydrazinylidene]pentanoic acid is C/C(CCC(=O)O)=N/NC(=S)N/N=C(\C)CCC(=O)O.
What is the InChIKey of (4E)-4-[[(Z)-4-carboxybutan-2-ylideneamino]carbamothioylhydrazinylidene]pentanoic acid?
The InChIKey is YFTWBRKYFXQICM-HAKHBUOSSA-N. The full InChI is InChI=1S/C11H18N4O4S/c1-7(3-5-9(16)17)12-14-11(20)15-13-8(2)4-6-10(18)19/h3-6H2,1-2H3,(H,16,17)(H,18,19)(H2,14,15,20)/b12-7-,13-8+.
What are the key properties of (4E)-4-[[(Z)-4-carboxybutan-2-ylideneamino]carbamothioylhydrazinylidene]pentanoic acid?
(4E)-4-[[(Z)-4-carboxybutan-2-ylideneamino]carbamothioylhydrazinylidene]pentanoic acid has a molecular weight of 302.36 g/mol, XLogP of 0.93, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[(Z)-4-carboxybutan-2-ylideneamino]carbamothioylhydrazinylidene]pentanoic acid is sourced from PubChem (CID 6251262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).