N-carbamimidoyl-N-[4-[2-(4,5-dihydro-1H-imidazol-2-yl)ethanethioyl]phenoxy]-3-methylsulfonylbenzamide

C20H21N5O4S2 — CID 23212990

IUPACN-carbamimidoyl-N-[4-[2-(4,5-dihydro-1H-imidazol-2-yl)ethanethioyl]phenoxy]-3-methylsulfonylbenzamide
SMILES[H]/N=C(\N)N(Oc1ccc(C(=S)CC2=NCCN2)cc1)C(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C20H21N5O4S2/c1-31(27,28)16-4-2-3-14(11-16)19(26)25(20(21)22)29-15-7-5-13(6-8-15)17(30)12-18-23-9-10-24-18/h2-8,11H,9-10,12H2,1H3,(H3,21,22)(H,23,24)
InChIKeyFTNBDVLOULZJRO-UHFFFAOYSA-N
MW459.55 g/mol
LogP1.53
Rot. Bonds7

About N-carbamimidoyl-N-[4-[2-(4,5-dihydro-1H-imidazol-2-yl)ethanethioyl]phenoxy]-3-methylsulfonylbenzamide

N-carbamimidoyl-N-[4-[2-(4,5-dihydro-1H-imidazol-2-yl)ethanethioyl]phenoxy]-3-methylsulfonylbenzamide (PubChem CID 23212990) has the molecular formula C20H21N5O4S2 and a molecular weight of 459.55 g/mol. Its IUPAC name is N-carbamimidoyl-N-[4-[2-(4,5-dihydro-1H-imidazol-2-yl)ethanethioyl]phenoxy]-3-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-carbamimidoyl-N-[4-[2-(4,5-dihydro-1H-imidazol-2-yl)ethanethioyl]phenoxy]-3-methylsulfonylbenzamide
PubChem CID23212990
Molecular FormulaC20H21N5O4S2
Molecular Weight459.55 g/mol
Exact Mass459.10
IUPAC NameN-carbamimidoyl-N-[4-[2-(4,5-dihydro-1H-imidazol-2-yl)ethanethioyl]phenoxy]-3-methylsulfonylbenzamide
SMILES[H]/N=C(\N)N(Oc1ccc(C(=S)CC2=NCCN2)cc1)C(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C20H21N5O4S2/c1-31(27,28)16-4-2-3-14(11-16)19(26)25(20(21)22)29-15-7-5-13(6-8-15)17(30)12-18-23-9-10-24-18/h2-8,11H,9-10,12H2,1H3,(H3,21,22)(H,23,24)
InChIKeyFTNBDVLOULZJRO-UHFFFAOYSA-N
XLogP1.53
TPSA137.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

N-carbamimidoyl-N-[4-[2-(dimethylamino)ethylsulfonyl]phenoxy]-3-methylsulfonylbenzamide
CID 22378242
N-carbamimidoyl-N-[3-(1H-imidazol-2-yl)phenoxy]-3-methylsulfonylbenzamide
CID 19698721
N-carbamimidoyl-N-[4-(1-hydroxy-2-quinolin-2-ylsulfanylethyl)phenoxy]-3-methylsulfonylbenzamide
CID 23213008
N-(diaminomethylidene)-4-[4-[2-(4,5-dihydro-1H-imidazol-2-yl)ethanethioyl]phenoxy]-3-methylsulfonylbenzamide
CID 18788835
1-(dimethylamino)-1-(3-methylsulfonylbenzoyl)guanidine
CID 159787352
N-carbamimidoyl-N-(5-methyl-1H-pyrrol-3-yl)-3-methylsulfonylbenzamide
CID 70152992
1-[[(2S)-2-hydroxypropyl]amino]-1-(3-methylsulfonylbenzoyl)guanidine;hydrochloride
CID 67725223
(4-ethoxyphenyl)-(3-methylsulfonylphenyl)methanone
CID 43338379
2-[methyl-(3-methylsulfonylbenzoyl)amino]acetic acid
CID 16777539
N-(2-methoxyethyl)-N-methyl-3-methylsulfonylbenzamide
CID 69372704
3-(4,5-dihydro-1H-imidazol-2-ylmethoxy)benzamide;hydrochloride
CID 18789715
3-methylsulfonyl-N,N-bis(prop-2-enyl)benzamide
CID 78784574

Frequently Asked Questions

What is the IUPAC name of N-carbamimidoyl-N-[4-[2-(4,5-dihydro-1H-imidazol-2-yl)ethanethioyl]phenoxy]-3-methylsulfonylbenzamide?
The IUPAC name of N-carbamimidoyl-N-[4-[2-(4,5-dihydro-1H-imidazol-2-yl)ethanethioyl]phenoxy]-3-methylsulfonylbenzamide (CID 23212990) is N-carbamimidoyl-N-[4-[2-(4,5-dihydro-1H-imidazol-2-yl)ethanethioyl]phenoxy]-3-methylsulfonylbenzamide.
What is the SMILES notation for N-carbamimidoyl-N-[4-[2-(4,5-dihydro-1H-imidazol-2-yl)ethanethioyl]phenoxy]-3-methylsulfonylbenzamide?
The canonical SMILES for N-carbamimidoyl-N-[4-[2-(4,5-dihydro-1H-imidazol-2-yl)ethanethioyl]phenoxy]-3-methylsulfonylbenzamide is [H]/N=C(\N)N(Oc1ccc(C(=S)CC2=NCCN2)cc1)C(=O)c1cccc(S(C)(=O)=O)c1.
What is the InChIKey of N-carbamimidoyl-N-[4-[2-(4,5-dihydro-1H-imidazol-2-yl)ethanethioyl]phenoxy]-3-methylsulfonylbenzamide?
The InChIKey is FTNBDVLOULZJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4S2/c1-31(27,28)16-4-2-3-14(11-16)19(26)25(20(21)22)29-15-7-5-13(6-8-15)17(30)12-18-23-9-10-24-18/h2-8,11H,9-10,12H2,1H3,(H3,21,22)(H,23,24).
What are the key properties of N-carbamimidoyl-N-[4-[2-(4,5-dihydro-1H-imidazol-2-yl)ethanethioyl]phenoxy]-3-methylsulfonylbenzamide?
N-carbamimidoyl-N-[4-[2-(4,5-dihydro-1H-imidazol-2-yl)ethanethioyl]phenoxy]-3-methylsulfonylbenzamide has a molecular weight of 459.55 g/mol, XLogP of 1.53, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-carbamimidoyl-N-[4-[2-(4,5-dihydro-1H-imidazol-2-yl)ethanethioyl]phenoxy]-3-methylsulfonylbenzamide is sourced from PubChem (CID 23212990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).