2-[(butylcarbamothioylamino)methyl]-4-nitrophenolate

C12H16N3O3S- — CID 8675667

IUPAC2-[(butylcarbamothioylamino)methyl]-4-nitrophenolate
SMILESCCCCNC(=S)NCc1cc([N+](=O)[O-])ccc1[O-]
InChIInChI=1S/C12H17N3O3S/c1-2-3-6-13-12(19)14-8-9-7-10(15(17)18)4-5-11(9)16/h4-5,7,16H,2-3,6,8H2,1H3,(H2,13,14,19)/p-1
InChIKeyRLYYHMTWRBARJZ-UHFFFAOYSA-M
MW282.34 g/mol
LogP1.43
Rot. Bonds6

About 2-[(butylcarbamothioylamino)methyl]-4-nitrophenolate

2-[(butylcarbamothioylamino)methyl]-4-nitrophenolate (PubChem CID 8675667) has the molecular formula C12H16N3O3S- and a molecular weight of 282.34 g/mol. Its IUPAC name is 2-[(butylcarbamothioylamino)methyl]-4-nitrophenolate.

Molecular Properties

Compound Name2-[(butylcarbamothioylamino)methyl]-4-nitrophenolate
PubChem CID8675667
Molecular FormulaC12H16N3O3S-
Molecular Weight282.34 g/mol
Exact Mass282.09
IUPAC Name2-[(butylcarbamothioylamino)methyl]-4-nitrophenolate
SMILESCCCCNC(=S)NCc1cc([N+](=O)[O-])ccc1[O-]
InChIInChI=1S/C12H17N3O3S/c1-2-3-6-13-12(19)14-8-9-7-10(15(17)18)4-5-11(9)16/h4-5,7,16H,2-3,6,8H2,1H3,(H2,13,14,19)/p-1
InChIKeyRLYYHMTWRBARJZ-UHFFFAOYSA-M
XLogP1.43
TPSA90.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-butyl-3-(2-methyl-5-nitrophenyl)thiourea
CID 2346110
2-[[(2,3-dimethylphenyl)carbamothioylamino]methyl]-4-nitrophenolate
CID 8628603
1-butyl-3-[(4R)-4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]thiourea
CID 8789019
1-[(2-chloro-5-nitrobenzoyl)amino]-3-pentylthiourea
CID 9220382
4-nitro-2-(propylaminomethyl)phenol
CID 62071273
(E)-N-(butylcarbamothioyl)-3-(3-nitrophenyl)prop-2-enamide
CID 17176351
2-[[(3-methoxy-4-methylbenzoyl)amino]methyl]-4-nitrophenolate
CID 9090952
1-[(2-chloro-4-nitrobenzoyl)amino]-3-pentylthiourea
CID 9093252
1-(2-methyl-5-nitrophenyl)-3-propylthiourea
CID 8620233
2-[[(2-naphthalen-1-ylacetyl)amino]methyl]-4-nitrophenolate
CID 8699845
N-(heptylcarbamothioyl)-4-nitrobenzamide
CID 3480658
1-(3-butoxypropyl)-3-(2-chloro-5-nitrophenyl)thiourea
CID 8624726

Frequently Asked Questions

What is the IUPAC name of 2-[(butylcarbamothioylamino)methyl]-4-nitrophenolate?
The IUPAC name of 2-[(butylcarbamothioylamino)methyl]-4-nitrophenolate (CID 8675667) is 2-[(butylcarbamothioylamino)methyl]-4-nitrophenolate.
What is the SMILES notation for 2-[(butylcarbamothioylamino)methyl]-4-nitrophenolate?
The canonical SMILES for 2-[(butylcarbamothioylamino)methyl]-4-nitrophenolate is CCCCNC(=S)NCc1cc([N+](=O)[O-])ccc1[O-].
What is the InChIKey of 2-[(butylcarbamothioylamino)methyl]-4-nitrophenolate?
The InChIKey is RLYYHMTWRBARJZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H17N3O3S/c1-2-3-6-13-12(19)14-8-9-7-10(15(17)18)4-5-11(9)16/h4-5,7,16H,2-3,6,8H2,1H3,(H2,13,14,19)/p-1.
What are the key properties of 2-[(butylcarbamothioylamino)methyl]-4-nitrophenolate?
2-[(butylcarbamothioylamino)methyl]-4-nitrophenolate has a molecular weight of 282.34 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(butylcarbamothioylamino)methyl]-4-nitrophenolate is sourced from PubChem (CID 8675667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).