1-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-3-tert-butylthiourea

C14H20BrN3OS2 — CID 9425519

IUPAC1-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-3-tert-butylthiourea
SMILESCc1cc(Br)ccc1SCC(=O)NNC(=S)NC(C)(C)C
InChIInChI=1S/C14H20BrN3OS2/c1-9-7-10(15)5-6-11(9)21-8-12(19)17-18-13(20)16-14(2,3)4/h5-7H,8H2,1-4H3,(H,17,19)(H2,16,18,20)
InChIKeyGJBWQJLIQHYCAK-UHFFFAOYSA-N
MW390.37 g/mol
LogP3.14
Rot. Bonds3

About 1-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-3-tert-butylthiourea

1-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-3-tert-butylthiourea (PubChem CID 9425519) has the molecular formula C14H20BrN3OS2 and a molecular weight of 390.37 g/mol. Its IUPAC name is 1-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-3-tert-butylthiourea.

Molecular Properties

Compound Name1-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-3-tert-butylthiourea
PubChem CID9425519
Molecular FormulaC14H20BrN3OS2
Molecular Weight390.37 g/mol
Exact Mass389.02
IUPAC Name1-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-3-tert-butylthiourea
SMILESCc1cc(Br)ccc1SCC(=O)NNC(=S)NC(C)(C)C
InChIInChI=1S/C14H20BrN3OS2/c1-9-7-10(15)5-6-11(9)21-8-12(19)17-18-13(20)16-14(2,3)4/h5-7H,8H2,1-4H3,(H,17,19)(H2,16,18,20)
InChIKeyGJBWQJLIQHYCAK-UHFFFAOYSA-N
XLogP3.14
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.37
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]thiourea
CID 4040228
2-(4-bromo-2-methylphenyl)sulfanyl-N-(2-methylphenyl)acetamide
CID 9342244
3-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-2-hydroxy-2-methylpropanoic acid
CID 66172149
N'-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]thiophene-2-carbohydrazide
CID 4808652
2-(4-bromo-2-methylphenyl)sulfanyl-N-[(1R)-1-phenylethyl]acetamide
CID 2119755
2-(4-bromo-2-methylphenyl)sulfanyl-N'-(2,4,6-trichlorophenyl)acetohydrazide
CID 5199553
ethyl 2-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]acetate
CID 47257649
1-tert-butyl-3-[[2-(2,4-dibromophenoxy)acetyl]amino]thiourea
CID 26286565
2-(4-bromo-2-methylphenyl)sulfanyl-N-(2-methylprop-2-enyl)acetamide
CID 114618268
2-(4-bromo-2-methylphenyl)sulfanyl-N-[4-(hydroxymethyl)phenyl]acetamide
CID 64793360
1-tert-butyl-3-[[2-(4-nitrophenyl)sulfanylacetyl]amino]thiourea
CID 9425614
5-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]pentanoic acid
CID 62031936

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-3-tert-butylthiourea?
The IUPAC name of 1-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-3-tert-butylthiourea (CID 9425519) is 1-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-3-tert-butylthiourea.
What is the SMILES notation for 1-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-3-tert-butylthiourea?
The canonical SMILES for 1-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-3-tert-butylthiourea is Cc1cc(Br)ccc1SCC(=O)NNC(=S)NC(C)(C)C.
What is the InChIKey of 1-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-3-tert-butylthiourea?
The InChIKey is GJBWQJLIQHYCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3OS2/c1-9-7-10(15)5-6-11(9)21-8-12(19)17-18-13(20)16-14(2,3)4/h5-7H,8H2,1-4H3,(H,17,19)(H2,16,18,20).
What are the key properties of 1-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-3-tert-butylthiourea?
1-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-3-tert-butylthiourea has a molecular weight of 390.37 g/mol, XLogP of 3.14, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-3-tert-butylthiourea is sourced from PubChem (CID 9425519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).