hexyl N-[5-(aminomethyl)thiophene-3-carboximidoyl]carbamate

C13H21N3O2S — CID 172689535

IUPAChexyl N-[5-(aminomethyl)thiophene-3-carboximidoyl]carbamate
SMILES[H]/N=C(\NC(=O)OCCCCCC)c1csc(CN)c1
InChIInChI=1S/C13H21N3O2S/c1-2-3-4-5-6-18-13(17)16-12(15)10-7-11(8-14)19-9-10/h7,9H,2-6,8,14H2,1H3,(H2,15,16,17)
InChIKeyBMIAHSXWPPQNTF-UHFFFAOYSA-N
MW283.40 g/mol
LogP2.84
Rot. Bonds7

About hexyl N-[5-(aminomethyl)thiophene-3-carboximidoyl]carbamate

hexyl N-[5-(aminomethyl)thiophene-3-carboximidoyl]carbamate (PubChem CID 172689535) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is hexyl N-[5-(aminomethyl)thiophene-3-carboximidoyl]carbamate.

Molecular Properties

Compound Namehexyl N-[5-(aminomethyl)thiophene-3-carboximidoyl]carbamate
PubChem CID172689535
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Namehexyl N-[5-(aminomethyl)thiophene-3-carboximidoyl]carbamate
SMILES[H]/N=C(\NC(=O)OCCCCCC)c1csc(CN)c1
InChIInChI=1S/C13H21N3O2S/c1-2-3-4-5-6-18-13(17)16-12(15)10-7-11(8-14)19-9-10/h7,9H,2-6,8,14H2,1H3,(H2,15,16,17)
InChIKeyBMIAHSXWPPQNTF-UHFFFAOYSA-N
XLogP2.84
TPSA88.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 52.84
H-Bond Donors ≤ 53
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'}

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Related Compounds

methyl N-hexoxycarbonylcarbamate
CID 153299552
hexadecyl N-(thiadiazole-4-carbonyl)carbamate
CID 11280954
2-[2-[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]ethyl]-1-methylbenzimidazole-5-carboxylic acid
CID 172854906
dodecoxycarbonylcarbamic acid
CID 19778443
tert-butyl 2-[5-(aminomethyl)thiophene-3-carboximidoyl]iminoacetate;hydrochloride
CID 172760046
ethyl N-(benzenecarboximidoyl)carbamate
CID 137321100
5-(aminomethyl)thiophene-3-carboxamide;hydrochloride
CID 163226135
trihexadecyl benzene-1,3,5-tricarboxylate
CID 130473305
triheptyl benzene-1,3,5-tricarboxylate
CID 139819124
dodecyl N-[4-(dodecoxycarbonylamino)phenyl]carbamate
CID 102360236
henicosyl N-aminocarbamate
CID 174861039
octyl N-aminocarbamate
CID 129323256

Frequently Asked Questions

What is the IUPAC name of hexyl N-[5-(aminomethyl)thiophene-3-carboximidoyl]carbamate?
The IUPAC name of hexyl N-[5-(aminomethyl)thiophene-3-carboximidoyl]carbamate (CID 172689535) is hexyl N-[5-(aminomethyl)thiophene-3-carboximidoyl]carbamate.
What is the SMILES notation for hexyl N-[5-(aminomethyl)thiophene-3-carboximidoyl]carbamate?
The canonical SMILES for hexyl N-[5-(aminomethyl)thiophene-3-carboximidoyl]carbamate is [H]/N=C(\NC(=O)OCCCCCC)c1csc(CN)c1.
What is the InChIKey of hexyl N-[5-(aminomethyl)thiophene-3-carboximidoyl]carbamate?
The InChIKey is BMIAHSXWPPQNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-2-3-4-5-6-18-13(17)16-12(15)10-7-11(8-14)19-9-10/h7,9H,2-6,8,14H2,1H3,(H2,15,16,17).
What are the key properties of hexyl N-[5-(aminomethyl)thiophene-3-carboximidoyl]carbamate?
hexyl N-[5-(aminomethyl)thiophene-3-carboximidoyl]carbamate has a molecular weight of 283.40 g/mol, XLogP of 2.84, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl N-[5-(aminomethyl)thiophene-3-carboximidoyl]carbamate is sourced from PubChem (CID 172689535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).