carbamothioic S-acid;dibenzylcarbamothioic S-acid

C16H18N2O2S2 — CID 87091037

IUPACcarbamothioic S-acid;dibenzylcarbamothioic S-acid
SMILESNC(=O)S.O=C(S)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C15H15NOS.CH3NOS/c17-15(18)16(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14;2-1(3)4/h1-10H,11-12H2,(H,17,18);(H3,2,3,4)
InChIKeyXGAZSUUAWPKATM-UHFFFAOYSA-N
MW334.47 g/mol
LogP3.73
Rot. Bonds4

About carbamothioic S-acid;dibenzylcarbamothioic S-acid

carbamothioic S-acid;dibenzylcarbamothioic S-acid (PubChem CID 87091037) has the molecular formula C16H18N2O2S2 and a molecular weight of 334.47 g/mol. Its IUPAC name is carbamothioic S-acid;dibenzylcarbamothioic S-acid.

Molecular Properties

Compound Namecarbamothioic S-acid;dibenzylcarbamothioic S-acid
PubChem CID87091037
Molecular FormulaC16H18N2O2S2
Molecular Weight334.47 g/mol
Exact Mass334.08
IUPAC Namecarbamothioic S-acid;dibenzylcarbamothioic S-acid
SMILESNC(=O)S.O=C(S)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C15H15NOS.CH3NOS/c17-15(18)16(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14;2-1(3)4/h1-10H,11-12H2,(H,17,18);(H3,2,3,4)
InChIKeyXGAZSUUAWPKATM-UHFFFAOYSA-N
XLogP3.73
TPSA63.40 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.47
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

carbamothioic S-acid;dibenzylcarbamothioic S-acid;tetrabutylazanium
CID 175257220
2-amino-N,N-dibenzylacetamide
CID 11107897
1-benzyl-1-chlorourea
CID 23442758
N',N'-dibenzylbutanediamide
CID 101024490
N,N-dibenzyl-2-oxo-2-phenylethaneselenoamide
CID 122364296
1,1-dibenzylthiourea
CID 3517261
lithium N,N-dibenzylcarbamoselenoate
CID 102135348
amino(benzyl)carbamic acid
CID 18704089
N,N'-dibenzyl-N,N'-diethyloxamide
CID 3417048
CID 175899509
CID 175899509
N-[2-[acetyl(benzyl)amino]ethyl]-N-benzylacetamide
CID 562449
1-N,4-N-bis(3-amino-3-oxopropyl)-1-N,4-N-dibenzylbenzene-1,4-dicarboxamide
CID 28642997

Frequently Asked Questions

What is the IUPAC name of carbamothioic S-acid;dibenzylcarbamothioic S-acid?
The IUPAC name of carbamothioic S-acid;dibenzylcarbamothioic S-acid (CID 87091037) is carbamothioic S-acid;dibenzylcarbamothioic S-acid.
What is the SMILES notation for carbamothioic S-acid;dibenzylcarbamothioic S-acid?
The canonical SMILES for carbamothioic S-acid;dibenzylcarbamothioic S-acid is NC(=O)S.O=C(S)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of carbamothioic S-acid;dibenzylcarbamothioic S-acid?
The InChIKey is XGAZSUUAWPKATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NOS.CH3NOS/c17-15(18)16(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14;2-1(3)4/h1-10H,11-12H2,(H,17,18);(H3,2,3,4).
What are the key properties of carbamothioic S-acid;dibenzylcarbamothioic S-acid?
carbamothioic S-acid;dibenzylcarbamothioic S-acid has a molecular weight of 334.47 g/mol, XLogP of 3.73, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carbamothioic S-acid;dibenzylcarbamothioic S-acid is sourced from PubChem (CID 87091037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).