(4-butoxy-3-nitrophenyl)methyl carbamimidothioate chloride

C12H17ClN3O3S- — CID 53313725

IUPAC(4-butoxy-3-nitrophenyl)methyl carbamimidothioate chloride
SMILES[Cl-].[H]/N=C(\N)SCc1ccc(OCCCC)c([N+](=O)[O-])c1
InChIInChI=1S/C12H17N3O3S.ClH/c1-2-3-6-18-11-5-4-9(8-19-12(13)14)7-10(11)15(16)17;/h4-5,7H,2-3,6,8H2,1H3,(H3,13,14);1H/p-1
InChIKeyZGHVWJQMZGWRAI-UHFFFAOYSA-M
MW318.81 g/mol
LogP-0.10
Rot. Bonds7

About (4-butoxy-3-nitrophenyl)methyl carbamimidothioate chloride

(4-butoxy-3-nitrophenyl)methyl carbamimidothioate chloride (PubChem CID 53313725) has the molecular formula C12H17ClN3O3S- and a molecular weight of 318.81 g/mol. Its IUPAC name is (4-butoxy-3-nitrophenyl)methyl carbamimidothioate chloride.

Molecular Properties

Compound Name(4-butoxy-3-nitrophenyl)methyl carbamimidothioate chloride
PubChem CID53313725
Molecular FormulaC12H17ClN3O3S-
Molecular Weight318.81 g/mol
Exact Mass318.07
IUPAC Name(4-butoxy-3-nitrophenyl)methyl carbamimidothioate chloride
SMILES[Cl-].[H]/N=C(\N)SCc1ccc(OCCCC)c([N+](=O)[O-])c1
InChIInChI=1S/C12H17N3O3S.ClH/c1-2-3-6-18-11-5-4-9(8-19-12(13)14)7-10(11)15(16)17;/h4-5,7H,2-3,6,8H2,1H3,(H3,13,14);1H/p-1
InChIKeyZGHVWJQMZGWRAI-UHFFFAOYSA-M
XLogP-0.10
TPSA102.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.81
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(4-hydroxy-3-nitrophenyl)methyl carbamimidothioate
CID 3523091
(4-amino-3-nitrophenyl)methyl carbamimidothioate;hydrochloride
CID 134117528
(4-pentoxyphenyl)methyl carbamimidothioate;hydrochloride
CID 44658057
4-(chloromethyl)-2-nitro-1-pentoxybenzene
CID 14143299
5-(4-methyl-2-nitrophenoxy)pentanimidamide
CID 54965595
[3-methyl-4-(3-methylbutoxy)phenyl]methyl carbamimidothioate
CID 27378583
4-ethyl-2-nitro-1-pent-4-ynoxybenzene
CID 112548324
N-[(3-nitro-4-propoxyphenyl)methyl]ethanamine
CID 43277766
4-(2,2-dimethoxyethyl)-2-nitro-1-octoxybenzene
CID 19375116
[4-(3-ethoxypropoxy)-3-nitrophenyl]methanamine
CID 65176012
[4-(3-methylsulfanylpropoxy)-3-nitrophenyl]methanol
CID 113473745
3-(4-ethyl-2-nitrophenoxy)-N'-hydroxypropanimidamide
CID 77022770

Frequently Asked Questions

What is the IUPAC name of (4-butoxy-3-nitrophenyl)methyl carbamimidothioate chloride?
The IUPAC name of (4-butoxy-3-nitrophenyl)methyl carbamimidothioate chloride (CID 53313725) is (4-butoxy-3-nitrophenyl)methyl carbamimidothioate chloride.
What is the SMILES notation for (4-butoxy-3-nitrophenyl)methyl carbamimidothioate chloride?
The canonical SMILES for (4-butoxy-3-nitrophenyl)methyl carbamimidothioate chloride is [Cl-].[H]/N=C(\N)SCc1ccc(OCCCC)c([N+](=O)[O-])c1.
What is the InChIKey of (4-butoxy-3-nitrophenyl)methyl carbamimidothioate chloride?
The InChIKey is ZGHVWJQMZGWRAI-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H17N3O3S.ClH/c1-2-3-6-18-11-5-4-9(8-19-12(13)14)7-10(11)15(16)17;/h4-5,7H,2-3,6,8H2,1H3,(H3,13,14);1H/p-1.
What are the key properties of (4-butoxy-3-nitrophenyl)methyl carbamimidothioate chloride?
(4-butoxy-3-nitrophenyl)methyl carbamimidothioate chloride has a molecular weight of 318.81 g/mol, XLogP of -0.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxy-3-nitrophenyl)methyl carbamimidothioate chloride is sourced from PubChem (CID 53313725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).