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

C16H15BrN4S3 — CID 141212500

IUPAC[3-bromo-6-[(carbamothioylamino)methyl]dibenzothiophen-4-yl]methylthiourea
SMILESNC(=S)NCc1cccc2c1sc1c(CNC(N)=S)c(Br)ccc12
InChIInChI=1S/C16H15BrN4S3/c17-12-5-4-10-9-3-1-2-8(6-20-15(18)22)13(9)24-14(10)11(12)7-21-16(19)23/h1-5H,6-7H2,(H3,18,20,22)(H3,19,21,23)
InChIKeyNBQDZGXEXTXHSI-UHFFFAOYSA-N
MW439.43 g/mol
LogP3.48
Rot. Bonds4

About [3-bromo-6-[(carbamothioylamino)methyl]dibenzothiophen-4-yl]methylthiourea

[3-bromo-6-[(carbamothioylamino)methyl]dibenzothiophen-4-yl]methylthiourea (PubChem CID 141212500) has the molecular formula C16H15BrN4S3 and a molecular weight of 439.43 g/mol. Its IUPAC name is [3-bromo-6-[(carbamothioylamino)methyl]dibenzothiophen-4-yl]methylthiourea.

Molecular Properties

Compound Name[3-bromo-6-[(carbamothioylamino)methyl]dibenzothiophen-4-yl]methylthiourea
PubChem CID141212500
Molecular FormulaC16H15BrN4S3
Molecular Weight439.43 g/mol
Exact Mass437.96
IUPAC Name[3-bromo-6-[(carbamothioylamino)methyl]dibenzothiophen-4-yl]methylthiourea
SMILESNC(=S)NCc1cccc2c1sc1c(CNC(N)=S)c(Br)ccc12
InChIInChI=1S/C16H15BrN4S3/c17-12-5-4-10-9-3-1-2-8(6-20-15(18)22)13(9)24-14(10)11(12)7-21-16(19)23/h1-5H,6-7H2,(H3,18,20,22)(H3,19,21,23)
InChIKeyNBQDZGXEXTXHSI-UHFFFAOYSA-N
XLogP3.48
TPSA76.10 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 53.48
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

[6-[(carbamothioylamino)methyl]dibenzothiophen-4-yl]methylthiourea
CID 141212517
[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-bromo-1-benzothiophen-3-yl)methylurea
CID 171975899
N-carbamothioyl-2-naphthalen-1-ylacetamide
CID 150600565
(3-bromo-2-fluoro-1-benzothiophen-7-yl)methanol
CID 130805667
(4-methylphenyl)methylthiourea;hydrochloride
CID 22226303
N-benzyl-2-(carbamothioylamino)acetamide
CID 86103801

Frequently Asked Questions

What is the IUPAC name of [3-bromo-6-[(carbamothioylamino)methyl]dibenzothiophen-4-yl]methylthiourea?
The IUPAC name of [3-bromo-6-[(carbamothioylamino)methyl]dibenzothiophen-4-yl]methylthiourea (CID 141212500) is [3-bromo-6-[(carbamothioylamino)methyl]dibenzothiophen-4-yl]methylthiourea.
What is the SMILES notation for [3-bromo-6-[(carbamothioylamino)methyl]dibenzothiophen-4-yl]methylthiourea?
The canonical SMILES for [3-bromo-6-[(carbamothioylamino)methyl]dibenzothiophen-4-yl]methylthiourea is NC(=S)NCc1cccc2c1sc1c(CNC(N)=S)c(Br)ccc12.
What is the InChIKey of [3-bromo-6-[(carbamothioylamino)methyl]dibenzothiophen-4-yl]methylthiourea?
The InChIKey is NBQDZGXEXTXHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN4S3/c17-12-5-4-10-9-3-1-2-8(6-20-15(18)22)13(9)24-14(10)11(12)7-21-16(19)23/h1-5H,6-7H2,(H3,18,20,22)(H3,19,21,23).
What are the key properties of [3-bromo-6-[(carbamothioylamino)methyl]dibenzothiophen-4-yl]methylthiourea?
[3-bromo-6-[(carbamothioylamino)methyl]dibenzothiophen-4-yl]methylthiourea has a molecular weight of 439.43 g/mol, XLogP of 3.48, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-6-[(carbamothioylamino)methyl]dibenzothiophen-4-yl]methylthiourea is sourced from PubChem (CID 141212500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).