[4,4-dimethyl-1-oxo-1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]pentan-3-yl]carbamic acid

C10H16N4O3S2 — CID 18941993

IUPAC[4,4-dimethyl-1-oxo-1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]pentan-3-yl]carbamic acid
SMILESCC(C)(C)C(CC(=O)Nc1n[nH]c(=S)s1)NC(=O)O
InChIInChI=1S/C10H16N4O3S2/c1-10(2,3)5(11-8(16)17)4-6(15)12-7-13-14-9(18)19-7/h5,11H,4H2,1-3H3,(H,14,18)(H,16,17)(H,12,13,15)
InChIKeyKYUKPXFAXJKZOK-UHFFFAOYSA-N
MW304.40 g/mol
LogP2.21
Rot. Bonds4

About [4,4-dimethyl-1-oxo-1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]pentan-3-yl]carbamic acid

[4,4-dimethyl-1-oxo-1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]pentan-3-yl]carbamic acid (PubChem CID 18941993) has the molecular formula C10H16N4O3S2 and a molecular weight of 304.40 g/mol. Its IUPAC name is [4,4-dimethyl-1-oxo-1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]pentan-3-yl]carbamic acid.

Molecular Properties

Compound Name[4,4-dimethyl-1-oxo-1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]pentan-3-yl]carbamic acid
PubChem CID18941993
Molecular FormulaC10H16N4O3S2
Molecular Weight304.40 g/mol
Exact Mass304.07
IUPAC Name[4,4-dimethyl-1-oxo-1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]pentan-3-yl]carbamic acid
SMILESCC(C)(C)C(CC(=O)Nc1n[nH]c(=S)s1)NC(=O)O
InChIInChI=1S/C10H16N4O3S2/c1-10(2,3)5(11-8(16)17)4-6(15)12-7-13-14-9(18)19-7/h5,11H,4H2,1-3H3,(H,14,18)(H,16,17)(H,12,13,15)
InChIKeyKYUKPXFAXJKZOK-UHFFFAOYSA-N
XLogP2.21
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.40
LogP ≤ 52.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4,4-dimethyl-1-oxo-1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]pentan-3-yl]carbamic acid?
The IUPAC name of [4,4-dimethyl-1-oxo-1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]pentan-3-yl]carbamic acid (CID 18941993) is [4,4-dimethyl-1-oxo-1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]pentan-3-yl]carbamic acid.
What is the SMILES notation for [4,4-dimethyl-1-oxo-1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]pentan-3-yl]carbamic acid?
The canonical SMILES for [4,4-dimethyl-1-oxo-1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]pentan-3-yl]carbamic acid is CC(C)(C)C(CC(=O)Nc1n[nH]c(=S)s1)NC(=O)O.
What is the InChIKey of [4,4-dimethyl-1-oxo-1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]pentan-3-yl]carbamic acid?
The InChIKey is KYUKPXFAXJKZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O3S2/c1-10(2,3)5(11-8(16)17)4-6(15)12-7-13-14-9(18)19-7/h5,11H,4H2,1-3H3,(H,14,18)(H,16,17)(H,12,13,15).
What are the key properties of [4,4-dimethyl-1-oxo-1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]pentan-3-yl]carbamic acid?
[4,4-dimethyl-1-oxo-1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]pentan-3-yl]carbamic acid has a molecular weight of 304.40 g/mol, XLogP of 2.21, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4-dimethyl-1-oxo-1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]pentan-3-yl]carbamic acid is sourced from PubChem (CID 18941993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).