carbamothioic S-acid;N-methylmethanamine;O-phenyl carbamothioate

C10H17N3O2S2 — CID 174615477

IUPACcarbamothioic S-acid;N-methylmethanamine;O-phenyl carbamothioate
SMILESCNC.NC(=O)S.NC(=S)Oc1ccccc1
InChIInChI=1S/C7H7NOS.C2H7N.CH3NOS/c8-7(10)9-6-4-2-1-3-5-6;1-3-2;2-1(3)4/h1-5H,(H2,8,10);3H,1-2H3;(H3,2,3,4)
InChIKeyWITVDVIFGYIRTH-UHFFFAOYSA-N
MW275.40 g/mol
LogP1.14
Rot. Bonds1

About carbamothioic S-acid;N-methylmethanamine;O-phenyl carbamothioate

carbamothioic S-acid;N-methylmethanamine;O-phenyl carbamothioate (PubChem CID 174615477) has the molecular formula C10H17N3O2S2 and a molecular weight of 275.40 g/mol. Its IUPAC name is carbamothioic S-acid;N-methylmethanamine;O-phenyl carbamothioate.

Molecular Properties

Compound Namecarbamothioic S-acid;N-methylmethanamine;O-phenyl carbamothioate
PubChem CID174615477
Molecular FormulaC10H17N3O2S2
Molecular Weight275.40 g/mol
Exact Mass275.08
IUPAC Namecarbamothioic S-acid;N-methylmethanamine;O-phenyl carbamothioate
SMILESCNC.NC(=O)S.NC(=S)Oc1ccccc1
InChIInChI=1S/C7H7NOS.C2H7N.CH3NOS/c8-7(10)9-6-4-2-1-3-5-6;1-3-2;2-1(3)4/h1-5H,(H2,8,10);3H,1-2H3;(H3,2,3,4)
InChIKeyWITVDVIFGYIRTH-UHFFFAOYSA-N
XLogP1.14
TPSA90.37 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 51.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

aminothiourea;phenyl carbamate
CID 174929265
phenyl N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)carbamate
CID 61121026
butane;phenyl carbamate
CID 145076324
phenyl N-(methylamino)carbamate
CID 59676988
diphenyl oxalate;ethane
CID 162013592
phenyl N-(1-amino-1-sulfanylidenebutan-2-yl)carbamate
CID 61124407
ethane;methyl phenyl carbonate
CID 91113838
methanamine;phenyl carbonochloridate
CID 91260916
dimethyl carbonate;methyl phenyl carbonate
CID 70311897
carbamothioic S-acid;O-(2-phenylethyl) carbamothioate
CID 118658866
phenyl carbamate;prop-1-ene
CID 158313196
phenyl (2S)-2-methoxypropanoate
CID 12621314

Frequently Asked Questions

What is the IUPAC name of carbamothioic S-acid;N-methylmethanamine;O-phenyl carbamothioate?
The IUPAC name of carbamothioic S-acid;N-methylmethanamine;O-phenyl carbamothioate (CID 174615477) is carbamothioic S-acid;N-methylmethanamine;O-phenyl carbamothioate.
What is the SMILES notation for carbamothioic S-acid;N-methylmethanamine;O-phenyl carbamothioate?
The canonical SMILES for carbamothioic S-acid;N-methylmethanamine;O-phenyl carbamothioate is CNC.NC(=O)S.NC(=S)Oc1ccccc1.
What is the InChIKey of carbamothioic S-acid;N-methylmethanamine;O-phenyl carbamothioate?
The InChIKey is WITVDVIFGYIRTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NOS.C2H7N.CH3NOS/c8-7(10)9-6-4-2-1-3-5-6;1-3-2;2-1(3)4/h1-5H,(H2,8,10);3H,1-2H3;(H3,2,3,4).
What are the key properties of carbamothioic S-acid;N-methylmethanamine;O-phenyl carbamothioate?
carbamothioic S-acid;N-methylmethanamine;O-phenyl carbamothioate has a molecular weight of 275.40 g/mol, XLogP of 1.14, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbamothioic S-acid;N-methylmethanamine;O-phenyl carbamothioate is sourced from PubChem (CID 174615477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).