N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-nitropropanimidamide

C12H21N5O2S2 — CID 57309109

IUPACN'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-nitropropanimidamide
SMILESCC(/C(N)=N/CCSCc1csc(CN(C)C)n1)[N+](=O)[O-]
InChIInChI=1S/C12H21N5O2S2/c1-9(17(18)19)12(13)14-4-5-20-7-10-8-21-11(15-10)6-16(2)3/h8-9H,4-7H2,1-3H3,(H2,13,14)
InChIKeyWMGXLHRJRCFHPW-UHFFFAOYSA-N
MW331.47 g/mol
LogP1.46
Rot. Bonds9

About N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-nitropropanimidamide

N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-nitropropanimidamide (PubChem CID 57309109) has the molecular formula C12H21N5O2S2 and a molecular weight of 331.47 g/mol. Its IUPAC name is N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-nitropropanimidamide.

Molecular Properties

Compound NameN'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-nitropropanimidamide
PubChem CID57309109
Molecular FormulaC12H21N5O2S2
Molecular Weight331.47 g/mol
Exact Mass331.11
IUPAC NameN'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-nitropropanimidamide
SMILESCC(/C(N)=N/CCSCc1csc(CN(C)C)n1)[N+](=O)[O-]
InChIInChI=1S/C12H21N5O2S2/c1-9(17(18)19)12(13)14-4-5-20-7-10-8-21-11(15-10)6-16(2)3/h8-9H,4-7H2,1-3H3,(H2,13,14)
InChIKeyWMGXLHRJRCFHPW-UHFFFAOYSA-N
XLogP1.46
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.47
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]carbamimidoyl]urea
CID 70552640
[N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]carbamimidoyl]urea;dihydrochloride
CID 70552639
1-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethylamino]-2-nitroethenol
CID 129318443
(E)-1-N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine;sulfane
CID 173155448
1-N'-[3-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]propyl]-1-N-methyl-2-nitroethene-1,1-diamine
CID 70363301
1-N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-1-N-(2-methoxyethyl)-2-nitroethene-1,1-diamine
CID 70482832
1-N'-cyclopropyl-1-N-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
CID 70363512
2-[[1-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethylamino]-2-nitroethenyl]amino]-1-phenylethanol
CID 70357019
1-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-N,N-dimethylmethanamine
CID 122628208
1-N'-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-1-N-ethyl-2-nitroethane-1,1-diamine
CID 158056315
methyl 3-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]propanimidate
CID 54572221
4-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethylamino]-1,2,5-thiadiazol-3-one
CID 56981196

Frequently Asked Questions

What is the IUPAC name of N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-nitropropanimidamide?
The IUPAC name of N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-nitropropanimidamide (CID 57309109) is N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-nitropropanimidamide.
What is the SMILES notation for N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-nitropropanimidamide?
The canonical SMILES for N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-nitropropanimidamide is CC(/C(N)=N/CCSCc1csc(CN(C)C)n1)[N+](=O)[O-].
What is the InChIKey of N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-nitropropanimidamide?
The InChIKey is WMGXLHRJRCFHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O2S2/c1-9(17(18)19)12(13)14-4-5-20-7-10-8-21-11(15-10)6-16(2)3/h8-9H,4-7H2,1-3H3,(H2,13,14).
What are the key properties of N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-nitropropanimidamide?
N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-nitropropanimidamide has a molecular weight of 331.47 g/mol, XLogP of 1.46, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-nitropropanimidamide is sourced from PubChem (CID 57309109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).