[6-[(carbamothioylamino)methyl]dibenzothiophen-4-yl]methylthiourea

C16H16N4S3 — CID 141212517

IUPAC[6-[(carbamothioylamino)methyl]dibenzothiophen-4-yl]methylthiourea
SMILESNC(=S)NCc1cccc2c1sc1c(CNC(N)=S)cccc12
InChIInChI=1S/C16H16N4S3/c17-15(21)19-7-9-3-1-5-11-12-6-2-4-10(8-20-16(18)22)14(12)23-13(9)11/h1-6H,7-8H2,(H3,17,19,21)(H3,18,20,22)
InChIKeyLPBQVBSZPNEGHM-UHFFFAOYSA-N
MW360.53 g/mol
LogP2.72
Rot. Bonds4

About [6-[(carbamothioylamino)methyl]dibenzothiophen-4-yl]methylthiourea

[6-[(carbamothioylamino)methyl]dibenzothiophen-4-yl]methylthiourea (PubChem CID 141212517) has the molecular formula C16H16N4S3 and a molecular weight of 360.53 g/mol. Its IUPAC name is [6-[(carbamothioylamino)methyl]dibenzothiophen-4-yl]methylthiourea.

Molecular Properties

Compound Name[6-[(carbamothioylamino)methyl]dibenzothiophen-4-yl]methylthiourea
PubChem CID141212517
Molecular FormulaC16H16N4S3
Molecular Weight360.53 g/mol
Exact Mass360.05
IUPAC Name[6-[(carbamothioylamino)methyl]dibenzothiophen-4-yl]methylthiourea
SMILESNC(=S)NCc1cccc2c1sc1c(CNC(N)=S)cccc12
InChIInChI=1S/C16H16N4S3/c17-15(21)19-7-9-3-1-5-11-12-6-2-4-10(8-20-16(18)22)14(12)23-13(9)11/h1-6H,7-8H2,(H3,17,19,21)(H3,18,20,22)
InChIKeyLPBQVBSZPNEGHM-UHFFFAOYSA-N
XLogP2.72
TPSA76.10 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.53
LogP ≤ 52.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-bromo-6-[(carbamothioylamino)methyl]dibenzothiophen-4-yl]methylthiourea
CID 141212500
[2-[2,6-bis[(carbamothioylamino)methyl]phenyl]-3-[(carbamothioylamino)methyl]phenyl]methylthiourea;tetrahydrobromide
CID 173150853
[5-[(carbamothioylamino)methyl]-9-oxoxanthen-4-yl]methylthiourea
CID 141212497
(2-methylphenyl)methylthiourea
CID 18399980
[3-[(carbamothioylamino)methyl]phenyl]methylthiourea;dihydrobromide
CID 87439474
sodium;benzylthiourea;hydride
CID 173079334
N'-(dibenzothiophen-4-ylmethylamino)benzenecarboximidamide
CID 90070940
(2,6-difluorophenyl)methylthiourea;hydrobromide
CID 173140070
N-carbamothioyl-2-naphthalen-1-ylacetamide
CID 150600565
(4-methylphenyl)methylthiourea;hydrochloride
CID 22226303
(2,4-difluorophenyl)methylthiourea;hydrochloride
CID 87521044
N-benzyl-2-(carbamothioylamino)acetamide
CID 86103801

Frequently Asked Questions

What is the IUPAC name of [6-[(carbamothioylamino)methyl]dibenzothiophen-4-yl]methylthiourea?
The IUPAC name of [6-[(carbamothioylamino)methyl]dibenzothiophen-4-yl]methylthiourea (CID 141212517) is [6-[(carbamothioylamino)methyl]dibenzothiophen-4-yl]methylthiourea.
What is the SMILES notation for [6-[(carbamothioylamino)methyl]dibenzothiophen-4-yl]methylthiourea?
The canonical SMILES for [6-[(carbamothioylamino)methyl]dibenzothiophen-4-yl]methylthiourea is NC(=S)NCc1cccc2c1sc1c(CNC(N)=S)cccc12.
What is the InChIKey of [6-[(carbamothioylamino)methyl]dibenzothiophen-4-yl]methylthiourea?
The InChIKey is LPBQVBSZPNEGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4S3/c17-15(21)19-7-9-3-1-5-11-12-6-2-4-10(8-20-16(18)22)14(12)23-13(9)11/h1-6H,7-8H2,(H3,17,19,21)(H3,18,20,22).
What are the key properties of [6-[(carbamothioylamino)methyl]dibenzothiophen-4-yl]methylthiourea?
[6-[(carbamothioylamino)methyl]dibenzothiophen-4-yl]methylthiourea has a molecular weight of 360.53 g/mol, XLogP of 2.72, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(carbamothioylamino)methyl]dibenzothiophen-4-yl]methylthiourea is sourced from PubChem (CID 141212517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).