1-[2-(4-aminophenyl)ethyl]-3-(6-nitro-1,3-benzothiazol-2-yl)thiourea

C16H15N5O2S2 — CID 23549155

IUPAC1-[2-(4-aminophenyl)ethyl]-3-(6-nitro-1,3-benzothiazol-2-yl)thiourea
SMILESNc1ccc(CCNC(=S)Nc2nc3ccc([N+](=O)[O-])cc3s2)cc1
InChIInChI=1S/C16H15N5O2S2/c17-11-3-1-10(2-4-11)7-8-18-15(24)20-16-19-13-6-5-12(21(22)23)9-14(13)25-16/h1-6,9H,7-8,17H2,(H2,18,19,20,24)
InChIKeyMYAGZUCGSZMSGE-UHFFFAOYSA-N
MW373.46 g/mol
LogP3.32
Rot. Bonds5

About 1-[2-(4-aminophenyl)ethyl]-3-(6-nitro-1,3-benzothiazol-2-yl)thiourea

1-[2-(4-aminophenyl)ethyl]-3-(6-nitro-1,3-benzothiazol-2-yl)thiourea (PubChem CID 23549155) has the molecular formula C16H15N5O2S2 and a molecular weight of 373.46 g/mol. Its IUPAC name is 1-[2-(4-aminophenyl)ethyl]-3-(6-nitro-1,3-benzothiazol-2-yl)thiourea.

Molecular Properties

Compound Name1-[2-(4-aminophenyl)ethyl]-3-(6-nitro-1,3-benzothiazol-2-yl)thiourea
PubChem CID23549155
Molecular FormulaC16H15N5O2S2
Molecular Weight373.46 g/mol
Exact Mass373.07
IUPAC Name1-[2-(4-aminophenyl)ethyl]-3-(6-nitro-1,3-benzothiazol-2-yl)thiourea
SMILESNc1ccc(CCNC(=S)Nc2nc3ccc([N+](=O)[O-])cc3s2)cc1
InChIInChI=1S/C16H15N5O2S2/c17-11-3-1-10(2-4-11)7-8-18-15(24)20-16-19-13-6-5-12(21(22)23)9-14(13)25-16/h1-6,9H,7-8,17H2,(H2,18,19,20,24)
InChIKeyMYAGZUCGSZMSGE-UHFFFAOYSA-N
XLogP3.32
TPSA106.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'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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Related Compounds

1-[4-(diethylamino)butyl]-3-(6-nitro-1,3-benzothiazol-2-yl)thiourea
CID 10293221
1-(6-nitro-1,3-benzothiazol-2-yl)-3-(2-piperidin-1-ylethyl)thiourea
CID 10270215
N-(6-nitro-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide
CID 3636961
1-[(2S)-1-hydroxypropan-2-yl]-3-(6-nitro-1,3-benzothiazol-2-yl)thiourea
CID 58681271
1-(3-aminopropyl)-3-(6-nitro-1,3-benzothiazol-2-yl)urea
CID 23549201
N-(6-nitro-1,3-benzothiazol-2-yl)-3-phenylpropanamide
CID 694783
4-ethyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 2991104
4-fluoro-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 19629220
CID 75202437
CID 75202437
4-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)piperazine-1-carbothioamide
CID 10131914
3,4-dichloro-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 22778621
1-[(3,5-difluorophenyl)methyl]-3-(6-nitro-1,3-benzothiazol-2-yl)urea
CID 23549200

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-aminophenyl)ethyl]-3-(6-nitro-1,3-benzothiazol-2-yl)thiourea?
The IUPAC name of 1-[2-(4-aminophenyl)ethyl]-3-(6-nitro-1,3-benzothiazol-2-yl)thiourea (CID 23549155) is 1-[2-(4-aminophenyl)ethyl]-3-(6-nitro-1,3-benzothiazol-2-yl)thiourea.
What is the SMILES notation for 1-[2-(4-aminophenyl)ethyl]-3-(6-nitro-1,3-benzothiazol-2-yl)thiourea?
The canonical SMILES for 1-[2-(4-aminophenyl)ethyl]-3-(6-nitro-1,3-benzothiazol-2-yl)thiourea is Nc1ccc(CCNC(=S)Nc2nc3ccc([N+](=O)[O-])cc3s2)cc1.
What is the InChIKey of 1-[2-(4-aminophenyl)ethyl]-3-(6-nitro-1,3-benzothiazol-2-yl)thiourea?
The InChIKey is MYAGZUCGSZMSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O2S2/c17-11-3-1-10(2-4-11)7-8-18-15(24)20-16-19-13-6-5-12(21(22)23)9-14(13)25-16/h1-6,9H,7-8,17H2,(H2,18,19,20,24).
What are the key properties of 1-[2-(4-aminophenyl)ethyl]-3-(6-nitro-1,3-benzothiazol-2-yl)thiourea?
1-[2-(4-aminophenyl)ethyl]-3-(6-nitro-1,3-benzothiazol-2-yl)thiourea has a molecular weight of 373.46 g/mol, XLogP of 3.32, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-aminophenyl)ethyl]-3-(6-nitro-1,3-benzothiazol-2-yl)thiourea is sourced from PubChem (CID 23549155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).