carbamothioic S-acid;N,N-diethylethanamine;3-methoxypropylcarbamothioic S-acid

C12H29N3O3S2 — CID 87956666

IUPACcarbamothioic S-acid;N,N-diethylethanamine;3-methoxypropylcarbamothioic S-acid
SMILESCCN(CC)CC.COCCCNC(=O)S.NC(=O)S
InChIInChI=1S/C6H15N.C5H11NO2S.CH3NOS/c1-4-7(5-2)6-3;1-8-4-2-3-6-5(7)9;2-1(3)4/h4-6H2,1-3H3;2-4H2,1H3,(H2,6,7,9);(H3,2,3,4)
InChIKeyHHPVPDPLVBBXPK-UHFFFAOYSA-N
MW327.52 g/mol
LogP2.01
Rot. Bonds7

About carbamothioic S-acid;N,N-diethylethanamine;3-methoxypropylcarbamothioic S-acid

carbamothioic S-acid;N,N-diethylethanamine;3-methoxypropylcarbamothioic S-acid (PubChem CID 87956666) has the molecular formula C12H29N3O3S2 and a molecular weight of 327.52 g/mol. Its IUPAC name is carbamothioic S-acid;N,N-diethylethanamine;3-methoxypropylcarbamothioic S-acid.

Molecular Properties

Compound Namecarbamothioic S-acid;N,N-diethylethanamine;3-methoxypropylcarbamothioic S-acid
PubChem CID87956666
Molecular FormulaC12H29N3O3S2
Molecular Weight327.52 g/mol
Exact Mass327.17
IUPAC Namecarbamothioic S-acid;N,N-diethylethanamine;3-methoxypropylcarbamothioic S-acid
SMILESCCN(CC)CC.COCCCNC(=O)S.NC(=O)S
InChIInChI=1S/C6H15N.C5H11NO2S.CH3NOS/c1-4-7(5-2)6-3;1-8-4-2-3-6-5(7)9;2-1(3)4/h4-6H2,1-3H3;2-4H2,1H3,(H2,6,7,9);(H3,2,3,4)
InChIKeyHHPVPDPLVBBXPK-UHFFFAOYSA-N
XLogP2.01
TPSA84.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.52
LogP ≤ 52.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

carbamothioic S-acid;N,N-diethylethanamine;(2-methoxy-2-oxoethyl)carbamothioic S-acid
CID 87956229
carbamothioic S-acid;O-methyl N-(3-methoxypropyl)carbamothioate
CID 88720179
3-methoxypropylurea
CID 2064040
3-[ethyl(2-methoxyethyl)amino]propylurea
CID 89337581
2-[ethyl(2-methoxyethyl)amino]ethyl 4-acetamidobutanoate
CID 158153026
methyl 2-[[2-(3-methoxypropylamino)-2-oxoethyl]-methylamino]acetate
CID 60660409
N-[3-[ethyl(2-methoxyethyl)amino]propyl]acetamide
CID 89358934
2-(2-methoxyethoxy)-N-(3-methoxypropyl)acetamide
CID 103601588
1-[2-(diethylamino)ethyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110974949
N'-(3-methoxypropyl)decanediamide
CID 89083408
1-[2-[ethyl(propyl)amino]ethyl]-3-(3-methoxypropyl)thiourea
CID 103721496
N-(3-methoxypropyl)cyclopropanecarboxamide
CID 5052597

Frequently Asked Questions

What is the IUPAC name of carbamothioic S-acid;N,N-diethylethanamine;3-methoxypropylcarbamothioic S-acid?
The IUPAC name of carbamothioic S-acid;N,N-diethylethanamine;3-methoxypropylcarbamothioic S-acid (CID 87956666) is carbamothioic S-acid;N,N-diethylethanamine;3-methoxypropylcarbamothioic S-acid.
What is the SMILES notation for carbamothioic S-acid;N,N-diethylethanamine;3-methoxypropylcarbamothioic S-acid?
The canonical SMILES for carbamothioic S-acid;N,N-diethylethanamine;3-methoxypropylcarbamothioic S-acid is CCN(CC)CC.COCCCNC(=O)S.NC(=O)S.
What is the InChIKey of carbamothioic S-acid;N,N-diethylethanamine;3-methoxypropylcarbamothioic S-acid?
The InChIKey is HHPVPDPLVBBXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15N.C5H11NO2S.CH3NOS/c1-4-7(5-2)6-3;1-8-4-2-3-6-5(7)9;2-1(3)4/h4-6H2,1-3H3;2-4H2,1H3,(H2,6,7,9);(H3,2,3,4).
What are the key properties of carbamothioic S-acid;N,N-diethylethanamine;3-methoxypropylcarbamothioic S-acid?
carbamothioic S-acid;N,N-diethylethanamine;3-methoxypropylcarbamothioic S-acid has a molecular weight of 327.52 g/mol, XLogP of 2.01, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbamothioic S-acid;N,N-diethylethanamine;3-methoxypropylcarbamothioic S-acid is sourced from PubChem (CID 87956666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).