(3-nitro-4-pentoxyphenyl)methyl carbamimidothioate;hydrochloride

C13H20ClN3O3S — CID 11957158

IUPAC(3-nitro-4-pentoxyphenyl)methyl carbamimidothioate;hydrochloride
SMILESCl.[H]/N=C(\N)SCc1ccc(OCCCCC)c([N+](=O)[O-])c1
InChIInChI=1S/C13H19N3O3S.ClH/c1-2-3-4-7-19-12-6-5-10(9-20-13(14)15)8-11(12)16(17)18;/h5-6,8H,2-4,7,9H2,1H3,(H3,14,15);1H
InChIKeyTVPWTNUFTPUBSC-UHFFFAOYSA-N
MW333.84 g/mol
LogP3.71
Rot. Bonds8

About (3-nitro-4-pentoxyphenyl)methyl carbamimidothioate;hydrochloride

(3-nitro-4-pentoxyphenyl)methyl carbamimidothioate;hydrochloride (PubChem CID 11957158) has the molecular formula C13H20ClN3O3S and a molecular weight of 333.84 g/mol. Its IUPAC name is (3-nitro-4-pentoxyphenyl)methyl carbamimidothioate;hydrochloride.

Molecular Properties

Compound Name(3-nitro-4-pentoxyphenyl)methyl carbamimidothioate;hydrochloride
PubChem CID11957158
Molecular FormulaC13H20ClN3O3S
Molecular Weight333.84 g/mol
Exact Mass333.09
IUPAC Name(3-nitro-4-pentoxyphenyl)methyl carbamimidothioate;hydrochloride
SMILESCl.[H]/N=C(\N)SCc1ccc(OCCCCC)c([N+](=O)[O-])c1
InChIInChI=1S/C13H19N3O3S.ClH/c1-2-3-4-7-19-12-6-5-10(9-20-13(14)15)8-11(12)16(17)18;/h5-6,8H,2-4,7,9H2,1H3,(H3,14,15);1H
InChIKeyTVPWTNUFTPUBSC-UHFFFAOYSA-N
XLogP3.71
TPSA102.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.84
LogP ≤ 53.71
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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Frequently Asked Questions

What is the IUPAC name of (3-nitro-4-pentoxyphenyl)methyl carbamimidothioate;hydrochloride?
The IUPAC name of (3-nitro-4-pentoxyphenyl)methyl carbamimidothioate;hydrochloride (CID 11957158) is (3-nitro-4-pentoxyphenyl)methyl carbamimidothioate;hydrochloride.
What is the SMILES notation for (3-nitro-4-pentoxyphenyl)methyl carbamimidothioate;hydrochloride?
The canonical SMILES for (3-nitro-4-pentoxyphenyl)methyl carbamimidothioate;hydrochloride is Cl.[H]/N=C(\N)SCc1ccc(OCCCCC)c([N+](=O)[O-])c1.
What is the InChIKey of (3-nitro-4-pentoxyphenyl)methyl carbamimidothioate;hydrochloride?
The InChIKey is TVPWTNUFTPUBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S.ClH/c1-2-3-4-7-19-12-6-5-10(9-20-13(14)15)8-11(12)16(17)18;/h5-6,8H,2-4,7,9H2,1H3,(H3,14,15);1H.
What are the key properties of (3-nitro-4-pentoxyphenyl)methyl carbamimidothioate;hydrochloride?
(3-nitro-4-pentoxyphenyl)methyl carbamimidothioate;hydrochloride has a molecular weight of 333.84 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitro-4-pentoxyphenyl)methyl carbamimidothioate;hydrochloride is sourced from PubChem (CID 11957158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).