[3-[(carbamothioylamino)methyl]phenyl]methylthiourea;dihydrobromide

C10H16Br2N4S2 — CID 87439474

IUPAC[3-[(carbamothioylamino)methyl]phenyl]methylthiourea;dihydrobromide
SMILESBr.Br.NC(=S)NCc1cccc(CNC(N)=S)c1
InChIInChI=1S/C10H14N4S2.2BrH/c11-9(15)13-5-7-2-1-3-8(4-7)6-14-10(12)16;;/h1-4H,5-6H2,(H3,11,13,15)(H3,12,14,16);2*1H
InChIKeyXYBLYHGKWDLRCU-UHFFFAOYSA-N
MW416.21 g/mol
LogP1.51
Rot. Bonds4

About [3-[(carbamothioylamino)methyl]phenyl]methylthiourea;dihydrobromide

[3-[(carbamothioylamino)methyl]phenyl]methylthiourea;dihydrobromide (PubChem CID 87439474) has the molecular formula C10H16Br2N4S2 and a molecular weight of 416.21 g/mol. Its IUPAC name is [3-[(carbamothioylamino)methyl]phenyl]methylthiourea;dihydrobromide.

Molecular Properties

Compound Name[3-[(carbamothioylamino)methyl]phenyl]methylthiourea;dihydrobromide
PubChem CID87439474
Molecular FormulaC10H16Br2N4S2
Molecular Weight416.21 g/mol
Exact Mass413.92
IUPAC Name[3-[(carbamothioylamino)methyl]phenyl]methylthiourea;dihydrobromide
SMILESBr.Br.NC(=S)NCc1cccc(CNC(N)=S)c1
InChIInChI=1S/C10H14N4S2.2BrH/c11-9(15)13-5-7-2-1-3-8(4-7)6-14-10(12)16;;/h1-4H,5-6H2,(H3,11,13,15)(H3,12,14,16);2*1H
InChIKeyXYBLYHGKWDLRCU-UHFFFAOYSA-N
XLogP1.51
TPSA76.10 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.21
LogP ≤ 51.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

sodium;benzylthiourea;hydride
CID 173079334
[2-[2,6-bis[(carbamothioylamino)methyl]phenyl]-3-[(carbamothioylamino)methyl]phenyl]methylthiourea;tetrahydrobromide
CID 173150853
1-[[3-(aminomethyl)phenyl]methyl]-3-[[4-[[[3-(aminomethyl)phenyl]methylcarbamothioylamino]methyl]phenyl]methyl]thiourea
CID 10743755
(3-ethylphenyl)methylurea
CID 70298508
(4-methylphenyl)methylthiourea;hydrochloride
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(4-phenylmethoxyphenyl)methylthiourea
CID 5277334
[6-[(carbamothioylamino)methyl]dibenzothiophen-4-yl]methylthiourea
CID 141212517
N-benzyl-2-(carbamothioylamino)acetamide
CID 86103801
1-carbamothioyl-N-[(3-fluorophenyl)methyl]cyclopropane-1-carboxamide
CID 80592746
N-[(3-fluorophenyl)methyl]carbamothioyl chloride
CID 171371509
1,3-bis[[3-(2-aminoethyl)phenyl]methyl]urea
CID 159960728
N-[[3-(aminomethyl)phenyl]methyl]prop-1-en-2-amine
CID 20647301

Frequently Asked Questions

What is the IUPAC name of [3-[(carbamothioylamino)methyl]phenyl]methylthiourea;dihydrobromide?
The IUPAC name of [3-[(carbamothioylamino)methyl]phenyl]methylthiourea;dihydrobromide (CID 87439474) is [3-[(carbamothioylamino)methyl]phenyl]methylthiourea;dihydrobromide.
What is the SMILES notation for [3-[(carbamothioylamino)methyl]phenyl]methylthiourea;dihydrobromide?
The canonical SMILES for [3-[(carbamothioylamino)methyl]phenyl]methylthiourea;dihydrobromide is Br.Br.NC(=S)NCc1cccc(CNC(N)=S)c1.
What is the InChIKey of [3-[(carbamothioylamino)methyl]phenyl]methylthiourea;dihydrobromide?
The InChIKey is XYBLYHGKWDLRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4S2.2BrH/c11-9(15)13-5-7-2-1-3-8(4-7)6-14-10(12)16;;/h1-4H,5-6H2,(H3,11,13,15)(H3,12,14,16);2*1H.
What are the key properties of [3-[(carbamothioylamino)methyl]phenyl]methylthiourea;dihydrobromide?
[3-[(carbamothioylamino)methyl]phenyl]methylthiourea;dihydrobromide has a molecular weight of 416.21 g/mol, XLogP of 1.51, 4 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(carbamothioylamino)methyl]phenyl]methylthiourea;dihydrobromide is sourced from PubChem (CID 87439474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).