butyl N-(tert-butylsulfanylcarbamoyl)-N-(prop-2-enylcarbamoyl)carbamimidate

C14H26N4O3S — CID 21442020

IUPACbutyl N-(tert-butylsulfanylcarbamoyl)-N-(prop-2-enylcarbamoyl)carbamimidate
SMILES[H]/N=C(\OCCCC)N(C(=O)NCC=C)C(=O)NSC(C)(C)C
InChIInChI=1S/C14H26N4O3S/c1-6-8-10-21-11(15)18(12(19)16-9-7-2)13(20)17-22-14(3,4)5/h7,15H,2,6,8-10H2,1,3-5H3,(H,16,19)(H,17,20)/b15-11-
InChIKeyZTIYGOPQSGYJPK-PTNGSMBKSA-N
MW330.45 g/mol
LogP3.09
Rot. Bonds6

About butyl N-(tert-butylsulfanylcarbamoyl)-N-(prop-2-enylcarbamoyl)carbamimidate

butyl N-(tert-butylsulfanylcarbamoyl)-N-(prop-2-enylcarbamoyl)carbamimidate (PubChem CID 21442020) has the molecular formula C14H26N4O3S and a molecular weight of 330.45 g/mol. Its IUPAC name is butyl N-(tert-butylsulfanylcarbamoyl)-N-(prop-2-enylcarbamoyl)carbamimidate.

Molecular Properties

Compound Namebutyl N-(tert-butylsulfanylcarbamoyl)-N-(prop-2-enylcarbamoyl)carbamimidate
PubChem CID21442020
Molecular FormulaC14H26N4O3S
Molecular Weight330.45 g/mol
Exact Mass330.17
IUPAC Namebutyl N-(tert-butylsulfanylcarbamoyl)-N-(prop-2-enylcarbamoyl)carbamimidate
SMILES[H]/N=C(\OCCCC)N(C(=O)NCC=C)C(=O)NSC(C)(C)C
InChIInChI=1S/C14H26N4O3S/c1-6-8-10-21-11(15)18(12(19)16-9-7-2)13(20)17-22-14(3,4)5/h7,15H,2,6,8-10H2,1,3-5H3,(H,16,19)(H,17,20)/b15-11-
InChIKeyZTIYGOPQSGYJPK-PTNGSMBKSA-N
XLogP3.09
TPSA94.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 53.09
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

heptyl N-prop-2-enylcarbamate
CID 123482137
butyl acetate;N-prop-2-enylprop-2-en-1-amine
CID 175248136
1-pentyl-3-prop-2-enyl-1-sulfanylurea
CID 88764392
(pentylamino) N-prop-2-enylcarbamate
CID 87530951
prop-2-enyl N-[bis(methylsulfanyl)carbamoyl]-N-butylcarbamimidate
CID 21442123
[(E)-oct-2-enyl] N-(dimethylcarbamoyl)-N-(propan-2-ylsulfanylcarbamoyl)carbamimidate
CID 21442083
hexyl 2-(2,2-dimethylpropoxycarbonylamino)pent-4-enoate
CID 91696071
N-prop-2-enyloctanamide
CID 4071942
ethyl 4,4-dimethyl-2-(prop-2-enylamino)pentanoate
CID 62951544
pentyl N,N-bis(prop-2-enyl)carbamate
CID 88848482
butyl N'-(prop-2-enylsulfanylcarbamoyl)carbamimidate
CID 21441949
pentadecyl 2-(butoxycarbonylamino)pent-4-enoate
CID 91725441

Frequently Asked Questions

What is the IUPAC name of butyl N-(tert-butylsulfanylcarbamoyl)-N-(prop-2-enylcarbamoyl)carbamimidate?
The IUPAC name of butyl N-(tert-butylsulfanylcarbamoyl)-N-(prop-2-enylcarbamoyl)carbamimidate (CID 21442020) is butyl N-(tert-butylsulfanylcarbamoyl)-N-(prop-2-enylcarbamoyl)carbamimidate.
What is the SMILES notation for butyl N-(tert-butylsulfanylcarbamoyl)-N-(prop-2-enylcarbamoyl)carbamimidate?
The canonical SMILES for butyl N-(tert-butylsulfanylcarbamoyl)-N-(prop-2-enylcarbamoyl)carbamimidate is [H]/N=C(\OCCCC)N(C(=O)NCC=C)C(=O)NSC(C)(C)C.
What is the InChIKey of butyl N-(tert-butylsulfanylcarbamoyl)-N-(prop-2-enylcarbamoyl)carbamimidate?
The InChIKey is ZTIYGOPQSGYJPK-PTNGSMBKSA-N. The full InChI is InChI=1S/C14H26N4O3S/c1-6-8-10-21-11(15)18(12(19)16-9-7-2)13(20)17-22-14(3,4)5/h7,15H,2,6,8-10H2,1,3-5H3,(H,16,19)(H,17,20)/b15-11-.
What are the key properties of butyl N-(tert-butylsulfanylcarbamoyl)-N-(prop-2-enylcarbamoyl)carbamimidate?
butyl N-(tert-butylsulfanylcarbamoyl)-N-(prop-2-enylcarbamoyl)carbamimidate has a molecular weight of 330.45 g/mol, XLogP of 3.09, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-(tert-butylsulfanylcarbamoyl)-N-(prop-2-enylcarbamoyl)carbamimidate is sourced from PubChem (CID 21442020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).