1-(3-bromophenyl)-3-[2-[(3-methylphenyl)methylsulfanyl]ethyl]thiourea

C17H19BrN2S2 — CID 100597037

IUPAC1-(3-bromophenyl)-3-[2-[(3-methylphenyl)methylsulfanyl]ethyl]thiourea
SMILESCc1cccc(CSCCNC(=S)Nc2cccc(Br)c2)c1
InChIInChI=1S/C17H19BrN2S2/c1-13-4-2-5-14(10-13)12-22-9-8-19-17(21)20-16-7-3-6-15(18)11-16/h2-7,10-11H,8-9,12H2,1H3,(H2,19,20,21)
InChIKeyNYERXSNRKKVEKC-UHFFFAOYSA-N
MW395.39 g/mol
LogP4.98
Rot. Bonds6

About 1-(3-bromophenyl)-3-[2-[(3-methylphenyl)methylsulfanyl]ethyl]thiourea

1-(3-bromophenyl)-3-[2-[(3-methylphenyl)methylsulfanyl]ethyl]thiourea (PubChem CID 100597037) has the molecular formula C17H19BrN2S2 and a molecular weight of 395.39 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-[2-[(3-methylphenyl)methylsulfanyl]ethyl]thiourea.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-[2-[(3-methylphenyl)methylsulfanyl]ethyl]thiourea
PubChem CID100597037
Molecular FormulaC17H19BrN2S2
Molecular Weight395.39 g/mol
Exact Mass394.02
IUPAC Name1-(3-bromophenyl)-3-[2-[(3-methylphenyl)methylsulfanyl]ethyl]thiourea
SMILESCc1cccc(CSCCNC(=S)Nc2cccc(Br)c2)c1
InChIInChI=1S/C17H19BrN2S2/c1-13-4-2-5-14(10-13)12-22-9-8-19-17(21)20-16-7-3-6-15(18)11-16/h2-7,10-11H,8-9,12H2,1H3,(H2,19,20,21)
InChIKeyNYERXSNRKKVEKC-UHFFFAOYSA-N
XLogP4.98
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromophenyl)-3-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]thiourea
CID 100587644
1-(3-benzylsulfanylpropyl)-3-(3-bromophenyl)thiourea
CID 100691812
1-(3-bromophenyl)-3-(3-methylphenyl)thiourea
CID 9234111
1-(3-bromophenyl)-3-[3-[(4-fluorophenyl)methylsulfanyl]propyl]thiourea
CID 100698530
1-[3-[(3-methylphenyl)methylsulfanyl]propyl]-3-(4-propan-2-ylphenyl)thiourea
CID 100694071
1-(3-bromophenyl)-3-[3-(4-methylphenyl)sulfanylpropyl]thiourea
CID 100688127
1-(3-bromophenyl)-3-[3-(4-methylphenyl)propyl]thiourea
CID 100611367
1-(2,6-difluorophenyl)-3-[3-[(3-methylphenyl)methylsulfanyl]propyl]thiourea
CID 100694548
methyl 3-(2-benzylsulfanylethylcarbamothioylamino)benzoate
CID 100585828
methyl 2-chloro-5-[3-[(3-methylphenyl)methylsulfanyl]propylcarbamothioylamino]benzoate
CID 100694598
2-[(4-bromophenyl)methylsulfanyl]-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 2972921
1-(3-bromophenyl)-3-hexylthiourea
CID 9234398

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-[2-[(3-methylphenyl)methylsulfanyl]ethyl]thiourea?
The IUPAC name of 1-(3-bromophenyl)-3-[2-[(3-methylphenyl)methylsulfanyl]ethyl]thiourea (CID 100597037) is 1-(3-bromophenyl)-3-[2-[(3-methylphenyl)methylsulfanyl]ethyl]thiourea.
What is the SMILES notation for 1-(3-bromophenyl)-3-[2-[(3-methylphenyl)methylsulfanyl]ethyl]thiourea?
The canonical SMILES for 1-(3-bromophenyl)-3-[2-[(3-methylphenyl)methylsulfanyl]ethyl]thiourea is Cc1cccc(CSCCNC(=S)Nc2cccc(Br)c2)c1.
What is the InChIKey of 1-(3-bromophenyl)-3-[2-[(3-methylphenyl)methylsulfanyl]ethyl]thiourea?
The InChIKey is NYERXSNRKKVEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2S2/c1-13-4-2-5-14(10-13)12-22-9-8-19-17(21)20-16-7-3-6-15(18)11-16/h2-7,10-11H,8-9,12H2,1H3,(H2,19,20,21).
What are the key properties of 1-(3-bromophenyl)-3-[2-[(3-methylphenyl)methylsulfanyl]ethyl]thiourea?
1-(3-bromophenyl)-3-[2-[(3-methylphenyl)methylsulfanyl]ethyl]thiourea has a molecular weight of 395.39 g/mol, XLogP of 4.98, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3-[2-[(3-methylphenyl)methylsulfanyl]ethyl]thiourea is sourced from PubChem (CID 100597037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).