N,N-diethylethanamine;1,3-thiazol-2-ylcarbamodithioic acid

C10H19N3S3 — CID 12657202

IUPACN,N-diethylethanamine;1,3-thiazol-2-ylcarbamodithioic acid
SMILESCCN(CC)CC.S=C(S)Nc1nccs1
InChIInChI=1S/C6H15N.C4H4N2S3/c1-4-7(5-2)6-3;7-4(8)6-3-5-1-2-9-3/h4-6H2,1-3H3;1-2H,(H2,5,6,7,8)
InChIKeyBAUDWVIJAFXHAF-UHFFFAOYSA-N
MW277.48 g/mol
LogP3.12
Rot. Bonds4

About N,N-diethylethanamine;1,3-thiazol-2-ylcarbamodithioic acid

N,N-diethylethanamine;1,3-thiazol-2-ylcarbamodithioic acid (PubChem CID 12657202) has the molecular formula C10H19N3S3 and a molecular weight of 277.48 g/mol. Its IUPAC name is N,N-diethylethanamine;1,3-thiazol-2-ylcarbamodithioic acid.

Molecular Properties

Compound NameN,N-diethylethanamine;1,3-thiazol-2-ylcarbamodithioic acid
PubChem CID12657202
Molecular FormulaC10H19N3S3
Molecular Weight277.48 g/mol
Exact Mass277.07
IUPAC NameN,N-diethylethanamine;1,3-thiazol-2-ylcarbamodithioic acid
SMILESCCN(CC)CC.S=C(S)Nc1nccs1
InChIInChI=1S/C6H15N.C4H4N2S3/c1-4-7(5-2)6-3;7-4(8)6-3-5-1-2-9-3/h4-6H2,1-3H3;1-2H,(H2,5,6,7,8)
InChIKeyBAUDWVIJAFXHAF-UHFFFAOYSA-N
XLogP3.12
TPSA28.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.48
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-1-methyl-3-(1,3-thiazol-2-yl)urea
CID 115603490
1-ethyl-1,3-bis(1,3-thiazol-2-yl)urea
CID 139636454
2-[ethyl(2-methylprop-2-enyl)amino]-N-(1,3-thiazol-2-yl)acetamide
CID 86910837
2-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-N-(1,3-thiazol-2-yl)acetamide
CID 47123380
N-(1,3-thiazol-2-ylcarbamothioyl)propanamide
CID 916869
molybdenum;N-(1,3-thiazol-2-yl)carbamodithioate
CID 174708139
1-(1,3-thiazol-2-yl)-3-(2,4,4-trimethylpentan-2-yl)thiourea
CID 117060575
3-oxo-N-(1,3-thiazol-2-yl)pentanamide
CID 59660018
CID 20600501
CID 20600501
molecular hydrogen;N-(1,3-thiazol-2-yl)acetamide
CID 143921220
2-oxoethyl N-(1,3-thiazol-2-yl)carbamodithioate
CID 130012413
2-[[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-propylamino]acetic acid
CID 61008690

Frequently Asked Questions

What is the IUPAC name of N,N-diethylethanamine;1,3-thiazol-2-ylcarbamodithioic acid?
The IUPAC name of N,N-diethylethanamine;1,3-thiazol-2-ylcarbamodithioic acid (CID 12657202) is N,N-diethylethanamine;1,3-thiazol-2-ylcarbamodithioic acid.
What is the SMILES notation for N,N-diethylethanamine;1,3-thiazol-2-ylcarbamodithioic acid?
The canonical SMILES for N,N-diethylethanamine;1,3-thiazol-2-ylcarbamodithioic acid is CCN(CC)CC.S=C(S)Nc1nccs1.
What is the InChIKey of N,N-diethylethanamine;1,3-thiazol-2-ylcarbamodithioic acid?
The InChIKey is BAUDWVIJAFXHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15N.C4H4N2S3/c1-4-7(5-2)6-3;7-4(8)6-3-5-1-2-9-3/h4-6H2,1-3H3;1-2H,(H2,5,6,7,8).
What are the key properties of N,N-diethylethanamine;1,3-thiazol-2-ylcarbamodithioic acid?
N,N-diethylethanamine;1,3-thiazol-2-ylcarbamodithioic acid has a molecular weight of 277.48 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylethanamine;1,3-thiazol-2-ylcarbamodithioic acid is sourced from PubChem (CID 12657202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).