(ethanethioylamino) N-methyl-N-[[methyl(phenoxy)phosphinothioyl]methylamino]sulfanylcarbamate

C12H18N3O3PS3 — CID 88811697

IUPAC(ethanethioylamino) N-methyl-N-[[methyl(phenoxy)phosphinothioyl]methylamino]sulfanylcarbamate
SMILESCC(=S)NOC(=O)N(C)SNCP(C)(=S)Oc1ccccc1
InChIInChI=1S/C12H18N3O3PS3/c1-10(20)14-17-12(16)15(2)22-13-9-19(3,21)18-11-7-5-4-6-8-11/h4-8,13H,9H2,1-3H3,(H,14,20)
InChIKeyBTBLOGLGNQSGKX-UHFFFAOYSA-N
MW379.47 g/mol
LogP3.12
Rot. Bonds6

About (ethanethioylamino) N-methyl-N-[[methyl(phenoxy)phosphinothioyl]methylamino]sulfanylcarbamate

(ethanethioylamino) N-methyl-N-[[methyl(phenoxy)phosphinothioyl]methylamino]sulfanylcarbamate (PubChem CID 88811697) has the molecular formula C12H18N3O3PS3 and a molecular weight of 379.47 g/mol. Its IUPAC name is (ethanethioylamino) N-methyl-N-[[methyl(phenoxy)phosphinothioyl]methylamino]sulfanylcarbamate.

Molecular Properties

Compound Name(ethanethioylamino) N-methyl-N-[[methyl(phenoxy)phosphinothioyl]methylamino]sulfanylcarbamate
PubChem CID88811697
Molecular FormulaC12H18N3O3PS3
Molecular Weight379.47 g/mol
Exact Mass379.02
IUPAC Name(ethanethioylamino) N-methyl-N-[[methyl(phenoxy)phosphinothioyl]methylamino]sulfanylcarbamate
SMILESCC(=S)NOC(=O)N(C)SNCP(C)(=S)Oc1ccccc1
InChIInChI=1S/C12H18N3O3PS3/c1-10(20)14-17-12(16)15(2)22-13-9-19(3,21)18-11-7-5-4-6-8-11/h4-8,13H,9H2,1-3H3,(H,14,20)
InChIKeyBTBLOGLGNQSGKX-UHFFFAOYSA-N
XLogP3.12
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.47
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

phenyl N-methyl-N-[2-[methyl(phenoxycarbonyl)amino]ethyl]carbamate
CID 124926393
acetamido N-methyl-N-phenylcarbamate
CID 155295151
[hydroxy(phenoxy)phosphoryl] acetate
CID 10198286
methyl N-[[N-chloro-2-[ethyl(phenoxy)phosphinothioyl]anilino]sulfanyl-methylcarbamoyl]oxyethanimidothioate
CID 88814837
methyl N-methyl-N-(methylcarbamothioyl)carbamate;phenyl N-methyl-N-(methylcarbamothioyl)carbamate
CID 157154650
phenyl N-methyl-N-prop-2-enylcarbamate
CID 66595557
[methyl-[[methyl(phenoxy)phosphoryl]amino]phosphoryl]oxybenzene
CID 11865181
[amino-[amino(methyl)amino]phosphinothioyl]oxybenzene
CID 12736192
O-phenyl N-methyl-N-[5-[methyl(phenoxycarbothioyl)amino]-2,4-dioxopentyl]carbamothioate
CID 58459704
(Z)-4-diphenoxyphosphinothioyloxypent-3-en-2-one
CID 10043329
[(2-fluoroethanethioyl)amino] N-[[(2-fluoroethanethioyl)amino]oxycarbonyl-methylamino]sulfanyl-N-methylcarbamate
CID 88738653
phenyl N-[(4-carbamoylphenyl)methyl]-N-methylcarbamate
CID 60734083

Frequently Asked Questions

What is the IUPAC name of (ethanethioylamino) N-methyl-N-[[methyl(phenoxy)phosphinothioyl]methylamino]sulfanylcarbamate?
The IUPAC name of (ethanethioylamino) N-methyl-N-[[methyl(phenoxy)phosphinothioyl]methylamino]sulfanylcarbamate (CID 88811697) is (ethanethioylamino) N-methyl-N-[[methyl(phenoxy)phosphinothioyl]methylamino]sulfanylcarbamate.
What is the SMILES notation for (ethanethioylamino) N-methyl-N-[[methyl(phenoxy)phosphinothioyl]methylamino]sulfanylcarbamate?
The canonical SMILES for (ethanethioylamino) N-methyl-N-[[methyl(phenoxy)phosphinothioyl]methylamino]sulfanylcarbamate is CC(=S)NOC(=O)N(C)SNCP(C)(=S)Oc1ccccc1.
What is the InChIKey of (ethanethioylamino) N-methyl-N-[[methyl(phenoxy)phosphinothioyl]methylamino]sulfanylcarbamate?
The InChIKey is BTBLOGLGNQSGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N3O3PS3/c1-10(20)14-17-12(16)15(2)22-13-9-19(3,21)18-11-7-5-4-6-8-11/h4-8,13H,9H2,1-3H3,(H,14,20).
What are the key properties of (ethanethioylamino) N-methyl-N-[[methyl(phenoxy)phosphinothioyl]methylamino]sulfanylcarbamate?
(ethanethioylamino) N-methyl-N-[[methyl(phenoxy)phosphinothioyl]methylamino]sulfanylcarbamate has a molecular weight of 379.47 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (ethanethioylamino) N-methyl-N-[[methyl(phenoxy)phosphinothioyl]methylamino]sulfanylcarbamate is sourced from PubChem (CID 88811697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).