1-[3-(dimethylamino)propyl]-3-(5-nitro-1,3-thiazol-2-yl)urea

C9H15N5O3S — CID 58817802

IUPAC1-[3-(dimethylamino)propyl]-3-(5-nitro-1,3-thiazol-2-yl)urea
SMILESCN(C)CCCNC(=O)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C9H15N5O3S/c1-13(2)5-3-4-10-8(15)12-9-11-6-7(18-9)14(16)17/h6H,3-5H2,1-2H3,(H2,10,11,12,15)
InChIKeyVHTQJLCJVRNQBY-UHFFFAOYSA-N
MW273.32 g/mol
LogP1.12
Rot. Bonds6

About 1-[3-(dimethylamino)propyl]-3-(5-nitro-1,3-thiazol-2-yl)urea

1-[3-(dimethylamino)propyl]-3-(5-nitro-1,3-thiazol-2-yl)urea (PubChem CID 58817802) has the molecular formula C9H15N5O3S and a molecular weight of 273.32 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propyl]-3-(5-nitro-1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name1-[3-(dimethylamino)propyl]-3-(5-nitro-1,3-thiazol-2-yl)urea
PubChem CID58817802
Molecular FormulaC9H15N5O3S
Molecular Weight273.32 g/mol
Exact Mass273.09
IUPAC Name1-[3-(dimethylamino)propyl]-3-(5-nitro-1,3-thiazol-2-yl)urea
SMILESCN(C)CCCNC(=O)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C9H15N5O3S/c1-13(2)5-3-4-10-8(15)12-9-11-6-7(18-9)14(16)17/h6H,3-5H2,1-2H3,(H2,10,11,12,15)
InChIKeyVHTQJLCJVRNQBY-UHFFFAOYSA-N
XLogP1.12
TPSA100.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.32
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

N',N'-dimethyl-N-(5-nitro-1,3-thiazol-2-yl)ethane-1,2-diamine
CID 102770364
1-(5-nitro-1,3-thiazol-2-yl)-3-(pyridin-4-ylmethyl)urea
CID 155551067
1-(1-adamantylmethyl)-3-(5-nitro-1,3-thiazol-2-yl)urea
CID 126611726
methane;1-[(4-methoxyphenyl)methyl]-3-(5-nitro-1,3-thiazol-2-yl)urea
CID 142331235
tert-butyl N-[4-[(5-nitro-1,3-thiazol-2-yl)amino]-4-oxobutyl]carbamate
CID 175095293
3-[(5-nitro-1,3-thiazol-2-yl)amino]propan-1-ol
CID 102770428
6-[(5-nitro-1,3-thiazol-2-yl)amino]-6-oxohexanoic acid
CID 15741046
2,2-dimethyl-N-(5-nitro-1,3-thiazol-2-yl)butanamide
CID 4634913
1-[(3-fluorophenyl)methyl]-3-(5-nitro-1,3-thiazol-2-yl)urea
CID 126601240
1-[3-(dimethylamino)propyl]-3-pyrazin-2-ylurea
CID 110492155
1-(dimethylamino)-2-methyl-3-[(5-nitro-1,3-thiazol-2-yl)amino]propan-2-ol
CID 114149789
ethyl 3-[(5-nitro-1,3-thiazol-2-yl)amino]-3-oxopropanoate
CID 110480880

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)propyl]-3-(5-nitro-1,3-thiazol-2-yl)urea?
The IUPAC name of 1-[3-(dimethylamino)propyl]-3-(5-nitro-1,3-thiazol-2-yl)urea (CID 58817802) is 1-[3-(dimethylamino)propyl]-3-(5-nitro-1,3-thiazol-2-yl)urea.
What is the SMILES notation for 1-[3-(dimethylamino)propyl]-3-(5-nitro-1,3-thiazol-2-yl)urea?
The canonical SMILES for 1-[3-(dimethylamino)propyl]-3-(5-nitro-1,3-thiazol-2-yl)urea is CN(C)CCCNC(=O)Nc1ncc([N+](=O)[O-])s1.
What is the InChIKey of 1-[3-(dimethylamino)propyl]-3-(5-nitro-1,3-thiazol-2-yl)urea?
The InChIKey is VHTQJLCJVRNQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5O3S/c1-13(2)5-3-4-10-8(15)12-9-11-6-7(18-9)14(16)17/h6H,3-5H2,1-2H3,(H2,10,11,12,15).
What are the key properties of 1-[3-(dimethylamino)propyl]-3-(5-nitro-1,3-thiazol-2-yl)urea?
1-[3-(dimethylamino)propyl]-3-(5-nitro-1,3-thiazol-2-yl)urea has a molecular weight of 273.32 g/mol, XLogP of 1.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)propyl]-3-(5-nitro-1,3-thiazol-2-yl)urea is sourced from PubChem (CID 58817802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).