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

C14H23N5O2S2 — CID 70363512

IUPAC1-N'-cyclopropyl-1-N-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
SMILESCN(C)Cc1nc(CSCCNC(=C[N+](=O)[O-])NC2CC2)cs1
InChIInChI=1S/C14H23N5O2S2/c1-18(2)8-14-17-12(10-23-14)9-22-6-5-15-13(7-19(20)21)16-11-3-4-11/h7,10-11,15-16H,3-6,8-9H2,1-2H3
InChIKeyFMRHWZOKCRJNLF-UHFFFAOYSA-N
MW357.51 g/mol
LogP1.86
Rot. Bonds11

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

1-N'-cyclopropyl-1-N-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine (PubChem CID 70363512) has the molecular formula C14H23N5O2S2 and a molecular weight of 357.51 g/mol. Its IUPAC name is 1-N'-cyclopropyl-1-N-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine.

Molecular Properties

Compound Name1-N'-cyclopropyl-1-N-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
PubChem CID70363512
Molecular FormulaC14H23N5O2S2
Molecular Weight357.51 g/mol
Exact Mass357.13
IUPAC Name1-N'-cyclopropyl-1-N-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
SMILESCN(C)Cc1nc(CSCCNC(=C[N+](=O)[O-])NC2CC2)cs1
InChIInChI=1S/C14H23N5O2S2/c1-18(2)8-14-17-12(10-23-14)9-22-6-5-15-13(7-19(20)21)16-11-3-4-11/h7,10-11,15-16H,3-6,8-9H2,1-2H3
InChIKeyFMRHWZOKCRJNLF-UHFFFAOYSA-N
XLogP1.86
TPSA83.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.51
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N'-cyclopropyl-1-N-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine?
The IUPAC name of 1-N'-cyclopropyl-1-N-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine (CID 70363512) is 1-N'-cyclopropyl-1-N-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine.
What is the SMILES notation for 1-N'-cyclopropyl-1-N-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine?
The canonical SMILES for 1-N'-cyclopropyl-1-N-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine is CN(C)Cc1nc(CSCCNC(=C[N+](=O)[O-])NC2CC2)cs1.
What is the InChIKey of 1-N'-cyclopropyl-1-N-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine?
The InChIKey is FMRHWZOKCRJNLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O2S2/c1-18(2)8-14-17-12(10-23-14)9-22-6-5-15-13(7-19(20)21)16-11-3-4-11/h7,10-11,15-16H,3-6,8-9H2,1-2H3.
What are the key properties of 1-N'-cyclopropyl-1-N-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine?
1-N'-cyclopropyl-1-N-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine has a molecular weight of 357.51 g/mol, XLogP of 1.86, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-cyclopropyl-1-N-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine is sourced from PubChem (CID 70363512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).