1-[2-[(1,3-dimethyl-1,3,2-benzodiazaphosphol-2-yl)sulfanyl]ethyl]-3-methylthiourea

C12H19N4PS2 — CID 134471114

IUPAC1-[2-[(1,3-dimethyl-1,3,2-benzodiazaphosphol-2-yl)sulfanyl]ethyl]-3-methylthiourea
SMILESCNC(=S)NCCSP1N(C)c2ccccc2N1C
InChIInChI=1S/C12H19N4PS2/c1-13-12(18)14-8-9-19-17-15(2)10-6-4-5-7-11(10)16(17)3/h4-7H,8-9H2,1-3H3,(H2,13,14,18)
InChIKeyZMCKSDJXXUZCRX-UHFFFAOYSA-N
MW314.42 g/mol
LogP2.63
Rot. Bonds4

About 1-[2-[(1,3-dimethyl-1,3,2-benzodiazaphosphol-2-yl)sulfanyl]ethyl]-3-methylthiourea

1-[2-[(1,3-dimethyl-1,3,2-benzodiazaphosphol-2-yl)sulfanyl]ethyl]-3-methylthiourea (PubChem CID 134471114) has the molecular formula C12H19N4PS2 and a molecular weight of 314.42 g/mol. Its IUPAC name is 1-[2-[(1,3-dimethyl-1,3,2-benzodiazaphosphol-2-yl)sulfanyl]ethyl]-3-methylthiourea.

Molecular Properties

Compound Name1-[2-[(1,3-dimethyl-1,3,2-benzodiazaphosphol-2-yl)sulfanyl]ethyl]-3-methylthiourea
PubChem CID134471114
Molecular FormulaC12H19N4PS2
Molecular Weight314.42 g/mol
Exact Mass314.08
IUPAC Name1-[2-[(1,3-dimethyl-1,3,2-benzodiazaphosphol-2-yl)sulfanyl]ethyl]-3-methylthiourea
SMILESCNC(=S)NCCSP1N(C)c2ccccc2N1C
InChIInChI=1S/C12H19N4PS2/c1-13-12(18)14-8-9-19-17-15(2)10-6-4-5-7-11(10)16(17)3/h4-7H,8-9H2,1-3H3,(H2,13,14,18)
InChIKeyZMCKSDJXXUZCRX-UHFFFAOYSA-N
XLogP2.63
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1,3-dimethyl-1,3,2-benzodiazaphosphol-2-yl)sulfanyl]ethyl]-3-methylthiourea?
The IUPAC name of 1-[2-[(1,3-dimethyl-1,3,2-benzodiazaphosphol-2-yl)sulfanyl]ethyl]-3-methylthiourea (CID 134471114) is 1-[2-[(1,3-dimethyl-1,3,2-benzodiazaphosphol-2-yl)sulfanyl]ethyl]-3-methylthiourea.
What is the SMILES notation for 1-[2-[(1,3-dimethyl-1,3,2-benzodiazaphosphol-2-yl)sulfanyl]ethyl]-3-methylthiourea?
The canonical SMILES for 1-[2-[(1,3-dimethyl-1,3,2-benzodiazaphosphol-2-yl)sulfanyl]ethyl]-3-methylthiourea is CNC(=S)NCCSP1N(C)c2ccccc2N1C.
What is the InChIKey of 1-[2-[(1,3-dimethyl-1,3,2-benzodiazaphosphol-2-yl)sulfanyl]ethyl]-3-methylthiourea?
The InChIKey is ZMCKSDJXXUZCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N4PS2/c1-13-12(18)14-8-9-19-17-15(2)10-6-4-5-7-11(10)16(17)3/h4-7H,8-9H2,1-3H3,(H2,13,14,18).
What are the key properties of 1-[2-[(1,3-dimethyl-1,3,2-benzodiazaphosphol-2-yl)sulfanyl]ethyl]-3-methylthiourea?
1-[2-[(1,3-dimethyl-1,3,2-benzodiazaphosphol-2-yl)sulfanyl]ethyl]-3-methylthiourea has a molecular weight of 314.42 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1,3-dimethyl-1,3,2-benzodiazaphosphol-2-yl)sulfanyl]ethyl]-3-methylthiourea is sourced from PubChem (CID 134471114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).