1-[bis(ethylsulfanyl)phosphoryl-phenylmethyl]-3-phenylthiourea

C18H23N2OPS3 — CID 2784033

IUPAC1-[bis(ethylsulfanyl)phosphoryl-phenylmethyl]-3-phenylthiourea
SMILESCCSP(=O)(SCC)C(NC(=S)Nc1ccccc1)c1ccccc1
InChIInChI=1S/C18H23N2OPS3/c1-3-24-22(21,25-4-2)17(15-11-7-5-8-12-15)20-18(23)19-16-13-9-6-10-14-16/h5-14,17H,3-4H2,1-2H3,(H2,19,20,23)
InChIKeyBATXQNHGOYJKGI-UHFFFAOYSA-N
MW410.57 g/mol
LogP6.37
Rot. Bonds8

About 1-[bis(ethylsulfanyl)phosphoryl-phenylmethyl]-3-phenylthiourea

1-[bis(ethylsulfanyl)phosphoryl-phenylmethyl]-3-phenylthiourea (PubChem CID 2784033) has the molecular formula C18H23N2OPS3 and a molecular weight of 410.57 g/mol. Its IUPAC name is 1-[bis(ethylsulfanyl)phosphoryl-phenylmethyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[bis(ethylsulfanyl)phosphoryl-phenylmethyl]-3-phenylthiourea
PubChem CID2784033
Molecular FormulaC18H23N2OPS3
Molecular Weight410.57 g/mol
Exact Mass410.07
IUPAC Name1-[bis(ethylsulfanyl)phosphoryl-phenylmethyl]-3-phenylthiourea
SMILESCCSP(=O)(SCC)C(NC(=S)Nc1ccccc1)c1ccccc1
InChIInChI=1S/C18H23N2OPS3/c1-3-24-22(21,25-4-2)17(15-11-7-5-8-12-15)20-18(23)19-16-13-9-6-10-14-16/h5-14,17H,3-4H2,1-2H3,(H2,19,20,23)
InChIKeyBATXQNHGOYJKGI-UHFFFAOYSA-N
XLogP6.37
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.57
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butan-2-yloxy-[1-(phenylcarbamothioylamino)propyl]phosphinic acid
CID 88820205
(2R)-3-ethylsulfanyl-2-(phenylcarbamothioylamino)propanoic acid
CID 3037816
1-hexan-3-yl-3-phenylthiourea
CID 115596471
1-[(1S)-3-methyl-1-phenylbutyl]-3-phenylthiourea
CID 92679253
1-[(1R)-1-phenylethyl]-3-[4-[[(1R)-1-phenylethyl]carbamothioylamino]phenyl]thiourea
CID 27527330
(2R,3R)-3-methyl-2-(phenylcarbamothioylamino)pentanoic acid
CID 876002
1-[(S)-(3-methylphenyl)-phenylmethyl]-3-phenylthiourea
CID 100726368
1-(3-methylbutan-2-yl)-3-phenylthiourea
CID 76615108
1-[(2S)-3-methylbutan-2-yl]-3-phenylthiourea
CID 89162476
1-[(R)-(2-methylphenyl)-phenylmethyl]-3-phenylthiourea
CID 92646547
(3S)-3-(3-chlorophenyl)-3-(phenylcarbamothioylamino)propanoic acid
CID 100572602
3-(4-methylsulfanylphenyl)-3-(phenylcarbamothioylamino)propanoic acid
CID 133203574

Frequently Asked Questions

What is the IUPAC name of 1-[bis(ethylsulfanyl)phosphoryl-phenylmethyl]-3-phenylthiourea?
The IUPAC name of 1-[bis(ethylsulfanyl)phosphoryl-phenylmethyl]-3-phenylthiourea (CID 2784033) is 1-[bis(ethylsulfanyl)phosphoryl-phenylmethyl]-3-phenylthiourea.
What is the SMILES notation for 1-[bis(ethylsulfanyl)phosphoryl-phenylmethyl]-3-phenylthiourea?
The canonical SMILES for 1-[bis(ethylsulfanyl)phosphoryl-phenylmethyl]-3-phenylthiourea is CCSP(=O)(SCC)C(NC(=S)Nc1ccccc1)c1ccccc1.
What is the InChIKey of 1-[bis(ethylsulfanyl)phosphoryl-phenylmethyl]-3-phenylthiourea?
The InChIKey is BATXQNHGOYJKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N2OPS3/c1-3-24-22(21,25-4-2)17(15-11-7-5-8-12-15)20-18(23)19-16-13-9-6-10-14-16/h5-14,17H,3-4H2,1-2H3,(H2,19,20,23).
What are the key properties of 1-[bis(ethylsulfanyl)phosphoryl-phenylmethyl]-3-phenylthiourea?
1-[bis(ethylsulfanyl)phosphoryl-phenylmethyl]-3-phenylthiourea has a molecular weight of 410.57 g/mol, XLogP of 6.37, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(ethylsulfanyl)phosphoryl-phenylmethyl]-3-phenylthiourea is sourced from PubChem (CID 2784033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).