CID 145098123

C7H12BN3O2S2 — CID 145098123

IUPAC—
SMILES[B]/C=N/NC(=O)CCSSCCC(N)=O
InChIInChI=1S/C7H12BN3O2S2/c8-5-10-11-7(13)2-4-15-14-3-1-6(9)12/h5H,1-4H2,(H2,9,12)(H,11,13)/b10-5+
InChIKeyQJCRSDNJNMHKSW-BJMVGYQFSA-N
MW245.14 g/mol
LogP-0.14
Rot. Bonds8

About CID 145098123

CID 145098123 (PubChem CID 145098123) has the molecular formula C7H12BN3O2S2 and a molecular weight of 245.14 g/mol.

Molecular Properties

Compound NameCID 145098123
PubChem CID145098123
Molecular FormulaC7H12BN3O2S2
Molecular Weight245.14 g/mol
Exact Mass245.05
IUPAC Name—
SMILES[B]/C=N/NC(=O)CCSSCCC(N)=O
InChIInChI=1S/C7H12BN3O2S2/c8-5-10-11-7(13)2-4-15-14-3-1-6(9)12/h5H,1-4H2,(H2,9,12)(H,11,13)/b10-5+
InChIKeyQJCRSDNJNMHKSW-BJMVGYQFSA-N
XLogP-0.14
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.14
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[3-[(2E)-2-ethylidenehydrazinyl]-3-oxopropyl]disulfanyl]propanamide
CID 155582380
N-[(Z)-ethylideneamino]-3-(methyldisulfanyl)propanamide
CID 91271844
3-(methylaminodisulfanyl)propanamide
CID 138457429
CID 87661495
CID 87661495
(3-amino-3-oxopropyl) N'-aminocarbamimidothioate
CID 77060310
CID 145098105
CID 145098105
bis(butanediamide);sulfur dioxide
CID 175182532
N'-ethylnonanediamide
CID 18377762
N'-ethyldodecanediamide
CID 175230920
3-(2-amino-2-oxoethyl)sulfanyl-N-hydroxypropanamide
CID 22287106
(3-amino-3-oxopropyl) thiohypofluorite;ethane
CID 142920454
3-[3-oxo-3-[(2Z)-2-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]hydrazinyl]propyl]sulfanyl-N-[(Z)-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]propanamide
CID 92973904

Frequently Asked Questions

What is the IUPAC name of CID 145098123?
The IUPAC name of CID 145098123 (CID 145098123) is not available.
What is the SMILES notation for CID 145098123?
The canonical SMILES for CID 145098123 is [B]/C=N/NC(=O)CCSSCCC(N)=O.
What is the InChIKey of CID 145098123?
The InChIKey is QJCRSDNJNMHKSW-BJMVGYQFSA-N. The full InChI is InChI=1S/C7H12BN3O2S2/c8-5-10-11-7(13)2-4-15-14-3-1-6(9)12/h5H,1-4H2,(H2,9,12)(H,11,13)/b10-5+.
What are the key properties of CID 145098123?
CID 145098123 has a molecular weight of 245.14 g/mol, XLogP of -0.14, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145098123 is sourced from PubChem (CID 145098123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).