1-[ethoxy(2-methylpropylsulfanyl)phosphoryl]-3-pyridin-2-ylthiourea

C12H20N3O2PS2 — CID 54109028

IUPAC1-[ethoxy(2-methylpropylsulfanyl)phosphoryl]-3-pyridin-2-ylthiourea
SMILESCCOP(=O)(NC(=S)Nc1ccccn1)SCC(C)C
InChIInChI=1S/C12H20N3O2PS2/c1-4-17-18(16,20-9-10(2)3)15-12(19)14-11-7-5-6-8-13-11/h5-8,10H,4,9H2,1-3H3,(H2,13,14,15,16,19)
InChIKeyNFTSNZNRMPAKMV-UHFFFAOYSA-N
MW333.42 g/mol
LogP3.90
Rot. Bonds7

About 1-[ethoxy(2-methylpropylsulfanyl)phosphoryl]-3-pyridin-2-ylthiourea

1-[ethoxy(2-methylpropylsulfanyl)phosphoryl]-3-pyridin-2-ylthiourea (PubChem CID 54109028) has the molecular formula C12H20N3O2PS2 and a molecular weight of 333.42 g/mol. Its IUPAC name is 1-[ethoxy(2-methylpropylsulfanyl)phosphoryl]-3-pyridin-2-ylthiourea.

Molecular Properties

Compound Name1-[ethoxy(2-methylpropylsulfanyl)phosphoryl]-3-pyridin-2-ylthiourea
PubChem CID54109028
Molecular FormulaC12H20N3O2PS2
Molecular Weight333.42 g/mol
Exact Mass333.07
IUPAC Name1-[ethoxy(2-methylpropylsulfanyl)phosphoryl]-3-pyridin-2-ylthiourea
SMILESCCOP(=O)(NC(=S)Nc1ccccn1)SCC(C)C
InChIInChI=1S/C12H20N3O2PS2/c1-4-17-18(16,20-9-10(2)3)15-12(19)14-11-7-5-6-8-13-11/h5-8,10H,4,9H2,1-3H3,(H2,13,14,15,16,19)
InChIKeyNFTSNZNRMPAKMV-UHFFFAOYSA-N
XLogP3.90
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.42
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methylsulfanylphenyl)-3-pyridin-2-ylthiourea
CID 5249658
2,2-bis[di(propan-2-yloxy)phosphoryl]-N-pyridin-2-ylacetamide
CID 54282175
2-(4-ethoxyphenyl)-N-pyridin-2-ylacetamide
CID 17458735
1-[(1S)-1-naphthalen-1-ylethyl]-3-pyridin-2-ylthiourea
CID 3003559
1-(2-methylprop-2-enyl)-3-pyridin-2-ylthiourea
CID 780336
(2R)-2-ethyl-5-oxo-5-(pyridin-2-ylamino)pentanoic acid
CID 946111
(2S,3S)-2-amino-3-methyl-N-pyridin-2-ylpentanamide;dihydrochloride
CID 139893651
methyl 4-(pyridin-2-ylcarbamothioylamino)benzoate
CID 726295
1-[bis(diphenylphosphanylmethyl)amino]-3-pyridin-2-ylthiourea
CID 170899897
3,4-diethoxy-N-pyridin-2-ylbenzamide
CID 4520194
2-(diethylamino)-N-pyridin-2-ylpropanamide
CID 131880299
2-(butan-2-ylamino)-N-pyridin-2-ylacetamide
CID 60852283

Frequently Asked Questions

What is the IUPAC name of 1-[ethoxy(2-methylpropylsulfanyl)phosphoryl]-3-pyridin-2-ylthiourea?
The IUPAC name of 1-[ethoxy(2-methylpropylsulfanyl)phosphoryl]-3-pyridin-2-ylthiourea (CID 54109028) is 1-[ethoxy(2-methylpropylsulfanyl)phosphoryl]-3-pyridin-2-ylthiourea.
What is the SMILES notation for 1-[ethoxy(2-methylpropylsulfanyl)phosphoryl]-3-pyridin-2-ylthiourea?
The canonical SMILES for 1-[ethoxy(2-methylpropylsulfanyl)phosphoryl]-3-pyridin-2-ylthiourea is CCOP(=O)(NC(=S)Nc1ccccn1)SCC(C)C.
What is the InChIKey of 1-[ethoxy(2-methylpropylsulfanyl)phosphoryl]-3-pyridin-2-ylthiourea?
The InChIKey is NFTSNZNRMPAKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N3O2PS2/c1-4-17-18(16,20-9-10(2)3)15-12(19)14-11-7-5-6-8-13-11/h5-8,10H,4,9H2,1-3H3,(H2,13,14,15,16,19).
What are the key properties of 1-[ethoxy(2-methylpropylsulfanyl)phosphoryl]-3-pyridin-2-ylthiourea?
1-[ethoxy(2-methylpropylsulfanyl)phosphoryl]-3-pyridin-2-ylthiourea has a molecular weight of 333.42 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[ethoxy(2-methylpropylsulfanyl)phosphoryl]-3-pyridin-2-ylthiourea is sourced from PubChem (CID 54109028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).