(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine;[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]thiourea;hydrobromide

C31H28BrN7O4S5 — CID 159207662

IUPAC(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine;[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]thiourea;hydrobromide
SMILESBr.NC(=S)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)c1csc(-c2cccs2)n1.N[C@@H](Cc1ccc([N+](=O)[O-])cc1)c1csc(-c2cccs2)n1
InChIInChI=1S/C16H14N4O2S3.C15H13N3O2S2.BrH/c17-16(23)19-12(8-10-3-5-11(6-4-10)20(21)22)13-9-25-15(18-13)14-2-1-7-24-14;16-12(8-10-3-5-11(6-4-10)18(19)20)13-9-22-15(17-13)14-2-1-7-21-14;/h1-7,9,12H,8H2,(H3,17,19,23);1-7,9,12H,8,16H2;1H/t2*12-;/m00./s1
InChIKeyBKAWEBZBQQNNAV-NMFAMCKASA-N
MW802.85 g/mol
LogP8.50
Rot. Bonds11

About (1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine;[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]thiourea;hydrobromide

(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine;[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]thiourea;hydrobromide (PubChem CID 159207662) has the molecular formula C31H28BrN7O4S5 and a molecular weight of 802.85 g/mol. Its IUPAC name is (1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine;[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]thiourea;hydrobromide.

Molecular Properties

Compound Name(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine;[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]thiourea;hydrobromide
PubChem CID159207662
Molecular FormulaC31H28BrN7O4S5
Molecular Weight802.85 g/mol
Exact Mass801.00
IUPAC Name(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine;[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]thiourea;hydrobromide
SMILESBr.NC(=S)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)c1csc(-c2cccs2)n1.N[C@@H](Cc1ccc([N+](=O)[O-])cc1)c1csc(-c2cccs2)n1
InChIInChI=1S/C16H14N4O2S3.C15H13N3O2S2.BrH/c17-16(23)19-12(8-10-3-5-11(6-4-10)20(21)22)13-9-25-15(18-13)14-2-1-7-24-14;16-12(8-10-3-5-11(6-4-10)18(19)20)13-9-22-15(17-13)14-2-1-7-21-14;/h1-7,9,12H,8H2,(H3,17,19,23);1-7,9,12H,8,16H2;1H/t2*12-;/m00./s1
InChIKeyBKAWEBZBQQNNAV-NMFAMCKASA-N
XLogP8.50
TPSA176.13 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500802.85
LogP ≤ 58.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine;[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]thiourea;hydrobromide?
The IUPAC name of (1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine;[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]thiourea;hydrobromide (CID 159207662) is (1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine;[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]thiourea;hydrobromide.
What is the SMILES notation for (1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine;[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]thiourea;hydrobromide?
The canonical SMILES for (1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine;[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]thiourea;hydrobromide is Br.NC(=S)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)c1csc(-c2cccs2)n1.N[C@@H](Cc1ccc([N+](=O)[O-])cc1)c1csc(-c2cccs2)n1.
What is the InChIKey of (1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine;[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]thiourea;hydrobromide?
The InChIKey is BKAWEBZBQQNNAV-NMFAMCKASA-N. The full InChI is InChI=1S/C16H14N4O2S3.C15H13N3O2S2.BrH/c17-16(23)19-12(8-10-3-5-11(6-4-10)20(21)22)13-9-25-15(18-13)14-2-1-7-24-14;16-12(8-10-3-5-11(6-4-10)18(19)20)13-9-22-15(17-13)14-2-1-7-21-14;/h1-7,9,12H,8H2,(H3,17,19,23);1-7,9,12H,8,16H2;1H/t2*12-;/m00./s1.
What are the key properties of (1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine;[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]thiourea;hydrobromide?
(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine;[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]thiourea;hydrobromide has a molecular weight of 802.85 g/mol, XLogP of 8.50, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanamine;[(1S)-2-(4-nitrophenyl)-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethyl]thiourea;hydrobromide is sourced from PubChem (CID 159207662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).