[2-[2,6-bis[(carbamothioylamino)methyl]phenyl]-3-[(carbamothioylamino)methyl]phenyl]methylthiourea;tetrahydrobromide

C20H30Br4N8S4 — CID 173150853

IUPAC[2-[2,6-bis[(carbamothioylamino)methyl]phenyl]-3-[(carbamothioylamino)methyl]phenyl]methylthiourea;tetrahydrobromide
SMILESBr.Br.Br.Br.NC(=S)NCc1cccc(CNC(N)=S)c1-c1c(CNC(N)=S)cccc1CNC(N)=S
InChIInChI=1S/C20H26N8S4.4BrH/c21-17(29)25-7-11-3-1-4-12(8-26-18(22)30)15(11)16-13(9-27-19(23)31)5-2-6-14(16)10-28-20(24)32;;;;/h1-6H,7-10H2,(H3,21,25,29)(H3,22,26,30)(H3,23,27,31)(H3,24,28,32);4*1H
InChIKeyBWHSAQSLWTXLMJ-UHFFFAOYSA-N
MW830.40 g/mol
LogP3.00
Rot. Bonds9

About [2-[2,6-bis[(carbamothioylamino)methyl]phenyl]-3-[(carbamothioylamino)methyl]phenyl]methylthiourea;tetrahydrobromide

[2-[2,6-bis[(carbamothioylamino)methyl]phenyl]-3-[(carbamothioylamino)methyl]phenyl]methylthiourea;tetrahydrobromide (PubChem CID 173150853) has the molecular formula C20H30Br4N8S4 and a molecular weight of 830.40 g/mol. Its IUPAC name is [2-[2,6-bis[(carbamothioylamino)methyl]phenyl]-3-[(carbamothioylamino)methyl]phenyl]methylthiourea;tetrahydrobromide.

Molecular Properties

Compound Name[2-[2,6-bis[(carbamothioylamino)methyl]phenyl]-3-[(carbamothioylamino)methyl]phenyl]methylthiourea;tetrahydrobromide
PubChem CID173150853
Molecular FormulaC20H30Br4N8S4
Molecular Weight830.40 g/mol
Exact Mass825.82
IUPAC Name[2-[2,6-bis[(carbamothioylamino)methyl]phenyl]-3-[(carbamothioylamino)methyl]phenyl]methylthiourea;tetrahydrobromide
SMILESBr.Br.Br.Br.NC(=S)NCc1cccc(CNC(N)=S)c1-c1c(CNC(N)=S)cccc1CNC(N)=S
InChIInChI=1S/C20H26N8S4.4BrH/c21-17(29)25-7-11-3-1-4-12(8-26-18(22)30)15(11)16-13(9-27-19(23)31)5-2-6-14(16)10-28-20(24)32;;;;/h1-6H,7-10H2,(H3,21,25,29)(H3,22,26,30)(H3,23,27,31)(H3,24,28,32);4*1H
InChIKeyBWHSAQSLWTXLMJ-UHFFFAOYSA-N
XLogP3.00
TPSA152.20 Ų
H-Bond Donors8
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.40
LogP ≤ 53.00
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-[2,6-bis[(carbamothioylamino)methyl]phenyl]-3-[(carbamothioylamino)methyl]phenyl]methylthiourea;tetrahydrobromide with MolForge

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Related Compounds

(2-methylphenyl)methylthiourea
CID 18399980
[6-[(carbamothioylamino)methyl]dibenzothiophen-4-yl]methylthiourea
CID 141212517
[3-[(carbamothioylamino)methyl]phenyl]methylthiourea;dihydrobromide
CID 87439474
(2,6-difluorophenyl)methylthiourea;hydrobromide
CID 173140070
[5-[(carbamothioylamino)methyl]-9-oxoxanthen-4-yl]methylthiourea
CID 141212497
[5-[(carbamothioylamino)methyl]-2,4-di(propan-2-yl)phenyl]methylthiourea;dihydrobromide
CID 86645725
sodium;benzylthiourea;hydride
CID 173079334
[3-bromo-6-[(carbamothioylamino)methyl]dibenzothiophen-4-yl]methylthiourea
CID 141212500
[4-hydroxy-3-methoxy-2-(2-methylphenyl)phenyl]methylthiourea
CID 87444701
(2,4-difluorophenyl)methylthiourea;hydrochloride
CID 87521044
(2,4-dichlorophenyl)methylthiourea;hydrochloride
CID 46736571
(8-methyl-2-oxo-1H-quinolin-4-yl)methylthiourea
CID 23661256

Frequently Asked Questions

What is the IUPAC name of [2-[2,6-bis[(carbamothioylamino)methyl]phenyl]-3-[(carbamothioylamino)methyl]phenyl]methylthiourea;tetrahydrobromide?
The IUPAC name of [2-[2,6-bis[(carbamothioylamino)methyl]phenyl]-3-[(carbamothioylamino)methyl]phenyl]methylthiourea;tetrahydrobromide (CID 173150853) is [2-[2,6-bis[(carbamothioylamino)methyl]phenyl]-3-[(carbamothioylamino)methyl]phenyl]methylthiourea;tetrahydrobromide.
What is the SMILES notation for [2-[2,6-bis[(carbamothioylamino)methyl]phenyl]-3-[(carbamothioylamino)methyl]phenyl]methylthiourea;tetrahydrobromide?
The canonical SMILES for [2-[2,6-bis[(carbamothioylamino)methyl]phenyl]-3-[(carbamothioylamino)methyl]phenyl]methylthiourea;tetrahydrobromide is Br.Br.Br.Br.NC(=S)NCc1cccc(CNC(N)=S)c1-c1c(CNC(N)=S)cccc1CNC(N)=S.
What is the InChIKey of [2-[2,6-bis[(carbamothioylamino)methyl]phenyl]-3-[(carbamothioylamino)methyl]phenyl]methylthiourea;tetrahydrobromide?
The InChIKey is BWHSAQSLWTXLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N8S4.4BrH/c21-17(29)25-7-11-3-1-4-12(8-26-18(22)30)15(11)16-13(9-27-19(23)31)5-2-6-14(16)10-28-20(24)32;;;;/h1-6H,7-10H2,(H3,21,25,29)(H3,22,26,30)(H3,23,27,31)(H3,24,28,32);4*1H.
What are the key properties of [2-[2,6-bis[(carbamothioylamino)methyl]phenyl]-3-[(carbamothioylamino)methyl]phenyl]methylthiourea;tetrahydrobromide?
[2-[2,6-bis[(carbamothioylamino)methyl]phenyl]-3-[(carbamothioylamino)methyl]phenyl]methylthiourea;tetrahydrobromide has a molecular weight of 830.40 g/mol, XLogP of 3.00, 9 rotatable bonds, 8 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,6-bis[(carbamothioylamino)methyl]phenyl]-3-[(carbamothioylamino)methyl]phenyl]methylthiourea;tetrahydrobromide is sourced from PubChem (CID 173150853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).