2-carbamothioyl-5-cyclopropyl-N-[8-(hydroxyamino)-8-oxooctyl]-1,3-thiazole-4-carboxamide

C16H24N4O3S2 — CID 123778218

IUPAC2-carbamothioyl-5-cyclopropyl-N-[8-(hydroxyamino)-8-oxooctyl]-1,3-thiazole-4-carboxamide
SMILESNC(=S)c1nc(C(=O)NCCCCCCCC(=O)NO)c(C2CC2)s1
InChIInChI=1S/C16H24N4O3S2/c17-14(24)16-19-12(13(25-16)10-7-8-10)15(22)18-9-5-3-1-2-4-6-11(21)20-23/h10,23H,1-9H2,(H2,17,24)(H,18,22)(H,20,21)
InChIKeyWMWRHGKMAROSJD-UHFFFAOYSA-N
MW384.53 g/mol
LogP2.23
Rot. Bonds11

About 2-carbamothioyl-5-cyclopropyl-N-[8-(hydroxyamino)-8-oxooctyl]-1,3-thiazole-4-carboxamide

2-carbamothioyl-5-cyclopropyl-N-[8-(hydroxyamino)-8-oxooctyl]-1,3-thiazole-4-carboxamide (PubChem CID 123778218) has the molecular formula C16H24N4O3S2 and a molecular weight of 384.53 g/mol. Its IUPAC name is 2-carbamothioyl-5-cyclopropyl-N-[8-(hydroxyamino)-8-oxooctyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-carbamothioyl-5-cyclopropyl-N-[8-(hydroxyamino)-8-oxooctyl]-1,3-thiazole-4-carboxamide
PubChem CID123778218
Molecular FormulaC16H24N4O3S2
Molecular Weight384.53 g/mol
Exact Mass384.13
IUPAC Name2-carbamothioyl-5-cyclopropyl-N-[8-(hydroxyamino)-8-oxooctyl]-1,3-thiazole-4-carboxamide
SMILESNC(=S)c1nc(C(=O)NCCCCCCCC(=O)NO)c(C2CC2)s1
InChIInChI=1S/C16H24N4O3S2/c17-14(24)16-19-12(13(25-16)10-7-8-10)15(22)18-9-5-3-1-2-4-6-11(21)20-23/h10,23H,1-9H2,(H2,17,24)(H,18,22)(H,20,21)
InChIKeyWMWRHGKMAROSJD-UHFFFAOYSA-N
XLogP2.23
TPSA117.34 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.53
LogP ≤ 52.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-carbamothioyl-5-cyclopropyl-N-[8-(hydroxyamino)-8-oxooctyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-carbamothioyl-5-cyclopropyl-N-[8-(hydroxyamino)-8-oxooctyl]-1,3-thiazole-4-carboxamide (CID 123778218) is 2-carbamothioyl-5-cyclopropyl-N-[8-(hydroxyamino)-8-oxooctyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-carbamothioyl-5-cyclopropyl-N-[8-(hydroxyamino)-8-oxooctyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-carbamothioyl-5-cyclopropyl-N-[8-(hydroxyamino)-8-oxooctyl]-1,3-thiazole-4-carboxamide is NC(=S)c1nc(C(=O)NCCCCCCCC(=O)NO)c(C2CC2)s1.
What is the InChIKey of 2-carbamothioyl-5-cyclopropyl-N-[8-(hydroxyamino)-8-oxooctyl]-1,3-thiazole-4-carboxamide?
The InChIKey is WMWRHGKMAROSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O3S2/c17-14(24)16-19-12(13(25-16)10-7-8-10)15(22)18-9-5-3-1-2-4-6-11(21)20-23/h10,23H,1-9H2,(H2,17,24)(H,18,22)(H,20,21).
What are the key properties of 2-carbamothioyl-5-cyclopropyl-N-[8-(hydroxyamino)-8-oxooctyl]-1,3-thiazole-4-carboxamide?
2-carbamothioyl-5-cyclopropyl-N-[8-(hydroxyamino)-8-oxooctyl]-1,3-thiazole-4-carboxamide has a molecular weight of 384.53 g/mol, XLogP of 2.23, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamothioyl-5-cyclopropyl-N-[8-(hydroxyamino)-8-oxooctyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 123778218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).