dimethyl-[3-[[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]carbamothioylamino]propyl]azanium

C16H24N5O2S+ — CID 2621344

IUPACdimethyl-[3-[[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]carbamothioylamino]propyl]azanium
SMILESC[NH+](C)CCCNC(=S)NN1C(=O)N[C@@](C)(c2ccccc2)C1=O
InChIInChI=1S/C16H23N5O2S/c1-16(12-8-5-4-6-9-12)13(22)21(15(23)18-16)19-14(24)17-10-7-11-20(2)3/h4-6,8-9H,7,10-11H2,1-3H3,(H,18,23)(H2,17,19,24)/p+1/t16-/m0/s1
InChIKeyNDKMEOOVVDJISS-INIZCTEOSA-O
MW350.47 g/mol
LogP-0.63
Rot. Bonds6

About dimethyl-[3-[[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]carbamothioylamino]propyl]azanium

dimethyl-[3-[[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]carbamothioylamino]propyl]azanium (PubChem CID 2621344) has the molecular formula C16H24N5O2S+ and a molecular weight of 350.47 g/mol. Its IUPAC name is dimethyl-[3-[[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]carbamothioylamino]propyl]azanium.

Molecular Properties

Compound Namedimethyl-[3-[[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]carbamothioylamino]propyl]azanium
PubChem CID2621344
Molecular FormulaC16H24N5O2S+
Molecular Weight350.47 g/mol
Exact Mass350.16
IUPAC Namedimethyl-[3-[[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]carbamothioylamino]propyl]azanium
SMILESC[NH+](C)CCCNC(=S)NN1C(=O)N[C@@](C)(c2ccccc2)C1=O
InChIInChI=1S/C16H23N5O2S/c1-16(12-8-5-4-6-9-12)13(22)21(15(23)18-16)19-14(24)17-10-7-11-20(2)3/h4-6,8-9H,7,10-11H2,1-3H3,(H,18,23)(H2,17,19,24)/p+1/t16-/m0/s1
InChIKeyNDKMEOOVVDJISS-INIZCTEOSA-O
XLogP-0.63
TPSA77.91 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 5-0.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 8766612
1-butyl-3-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)thiourea
CID 9283078
1-butyl-3-[(4R)-4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]thiourea
CID 8789019
1-[(4R)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-3-propylthiourea
CID 8788971
1-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)-3-propylthiourea
CID 9283101
1-(4-ethylphenyl)-3-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]thiourea
CID 8679353
1-[(4S)-4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]-3-propylthiourea
CID 8789062
N-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)propanamide
CID 47099545
6-[(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)amino]-6-oxohexanoic acid
CID 167859701
1-[(4R)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-3-prop-2-enylthiourea
CID 8788892
N-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)-3,3-diphenylpropanamide
CID 84861647
2-bromo-N-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]benzamide
CID 8879406

Frequently Asked Questions

What is the IUPAC name of dimethyl-[3-[[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]carbamothioylamino]propyl]azanium?
The IUPAC name of dimethyl-[3-[[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]carbamothioylamino]propyl]azanium (CID 2621344) is dimethyl-[3-[[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]carbamothioylamino]propyl]azanium.
What is the SMILES notation for dimethyl-[3-[[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]carbamothioylamino]propyl]azanium?
The canonical SMILES for dimethyl-[3-[[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]carbamothioylamino]propyl]azanium is C[NH+](C)CCCNC(=S)NN1C(=O)N[C@@](C)(c2ccccc2)C1=O.
What is the InChIKey of dimethyl-[3-[[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]carbamothioylamino]propyl]azanium?
The InChIKey is NDKMEOOVVDJISS-INIZCTEOSA-O. The full InChI is InChI=1S/C16H23N5O2S/c1-16(12-8-5-4-6-9-12)13(22)21(15(23)18-16)19-14(24)17-10-7-11-20(2)3/h4-6,8-9H,7,10-11H2,1-3H3,(H,18,23)(H2,17,19,24)/p+1/t16-/m0/s1.
What are the key properties of dimethyl-[3-[[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]carbamothioylamino]propyl]azanium?
dimethyl-[3-[[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]carbamothioylamino]propyl]azanium has a molecular weight of 350.47 g/mol, XLogP of -0.63, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[3-[[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]carbamothioylamino]propyl]azanium is sourced from PubChem (CID 2621344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).