[5-[(carbamothioylamino)methyl]-9-oxoxanthen-4-yl]methylthiourea

C17H16N4O2S2 — CID 141212497

IUPAC[5-[(carbamothioylamino)methyl]-9-oxoxanthen-4-yl]methylthiourea
SMILESNC(=S)NCc1cccc2c(=O)c3cccc(CNC(N)=S)c3oc12
InChIInChI=1S/C17H16N4O2S2/c18-16(24)20-7-9-3-1-5-11-13(22)12-6-2-4-10(8-21-17(19)25)15(12)23-14(9)11/h1-6H,7-8H2,(H3,18,20,24)(H3,19,21,25)
InChIKeyPHLULYYZVXOKHD-UHFFFAOYSA-N
MW372.48 g/mol
LogP1.61
Rot. Bonds4

About [5-[(carbamothioylamino)methyl]-9-oxoxanthen-4-yl]methylthiourea

[5-[(carbamothioylamino)methyl]-9-oxoxanthen-4-yl]methylthiourea (PubChem CID 141212497) has the molecular formula C17H16N4O2S2 and a molecular weight of 372.48 g/mol. Its IUPAC name is [5-[(carbamothioylamino)methyl]-9-oxoxanthen-4-yl]methylthiourea.

Molecular Properties

Compound Name[5-[(carbamothioylamino)methyl]-9-oxoxanthen-4-yl]methylthiourea
PubChem CID141212497
Molecular FormulaC17H16N4O2S2
Molecular Weight372.48 g/mol
Exact Mass372.07
IUPAC Name[5-[(carbamothioylamino)methyl]-9-oxoxanthen-4-yl]methylthiourea
SMILESNC(=S)NCc1cccc2c(=O)c3cccc(CNC(N)=S)c3oc12
InChIInChI=1S/C17H16N4O2S2/c18-16(24)20-7-9-3-1-5-11-13(22)12-6-2-4-10(8-21-17(19)25)15(12)23-14(9)11/h1-6H,7-8H2,(H3,18,20,24)(H3,19,21,25)
InChIKeyPHLULYYZVXOKHD-UHFFFAOYSA-N
XLogP1.61
TPSA106.31 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.48
LogP ≤ 51.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[6-[(carbamothioylamino)methyl]dibenzothiophen-4-yl]methylthiourea
CID 141212517
[2-[2,6-bis[(carbamothioylamino)methyl]phenyl]-3-[(carbamothioylamino)methyl]phenyl]methylthiourea;tetrahydrobromide
CID 173150853
(2-methylphenyl)methylthiourea
CID 18399980
2-(5,6-dimethyl-9-oxoxanthen-4-yl)-N-propylacetamide
CID 71550063
[3-[(carbamothioylamino)methyl]phenyl]methylthiourea;dihydrobromide
CID 87439474
4-(bromomethyl)-5-chloroxanthen-9-one
CID 14519936
[3-bromo-6-[(carbamothioylamino)methyl]dibenzothiophen-4-yl]methylthiourea
CID 141212500
sodium;benzylthiourea;hydride
CID 173079334
N-carbamothioyl-2-naphthalen-1-ylacetamide
CID 150600565
2-(7-bromo-5,6-dimethyl-9-oxoxanthen-4-yl)acetic acid
CID 24953684
N-benzyl-2-(carbamothioylamino)acetamide
CID 86103801
methoxymethyl 2-[3-amino-2-(2-aminophenyl)-4-oxochromen-8-yl]acetate
CID 11810360

Frequently Asked Questions

What is the IUPAC name of [5-[(carbamothioylamino)methyl]-9-oxoxanthen-4-yl]methylthiourea?
The IUPAC name of [5-[(carbamothioylamino)methyl]-9-oxoxanthen-4-yl]methylthiourea (CID 141212497) is [5-[(carbamothioylamino)methyl]-9-oxoxanthen-4-yl]methylthiourea.
What is the SMILES notation for [5-[(carbamothioylamino)methyl]-9-oxoxanthen-4-yl]methylthiourea?
The canonical SMILES for [5-[(carbamothioylamino)methyl]-9-oxoxanthen-4-yl]methylthiourea is NC(=S)NCc1cccc2c(=O)c3cccc(CNC(N)=S)c3oc12.
What is the InChIKey of [5-[(carbamothioylamino)methyl]-9-oxoxanthen-4-yl]methylthiourea?
The InChIKey is PHLULYYZVXOKHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2S2/c18-16(24)20-7-9-3-1-5-11-13(22)12-6-2-4-10(8-21-17(19)25)15(12)23-14(9)11/h1-6H,7-8H2,(H3,18,20,24)(H3,19,21,25).
What are the key properties of [5-[(carbamothioylamino)methyl]-9-oxoxanthen-4-yl]methylthiourea?
[5-[(carbamothioylamino)methyl]-9-oxoxanthen-4-yl]methylthiourea has a molecular weight of 372.48 g/mol, XLogP of 1.61, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(carbamothioylamino)methyl]-9-oxoxanthen-4-yl]methylthiourea is sourced from PubChem (CID 141212497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).