1-[(2S)-2-methylheptyl]-3-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]thiourea

C19H27N5O2S — CID 9327964

IUPAC1-[(2S)-2-methylheptyl]-3-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]thiourea
SMILESCCCCC[C@H](C)CNC(=S)NNC(=O)c1nn(C)c(=O)c2ccccc12
InChIInChI=1S/C19H27N5O2S/c1-4-5-6-9-13(2)12-20-19(27)22-21-17(25)16-14-10-7-8-11-15(14)18(26)24(3)23-16/h7-8,10-11,13H,4-6,9,12H2,1-3H3,(H,21,25)(H2,20,22,27)/t13-/m0/s1
InChIKeyFXQMFKJMEDVAHN-ZDUSSCGKSA-N
MW389.53 g/mol
LogP2.26
Rot. Bonds7

About 1-[(2S)-2-methylheptyl]-3-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]thiourea

1-[(2S)-2-methylheptyl]-3-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]thiourea (PubChem CID 9327964) has the molecular formula C19H27N5O2S and a molecular weight of 389.53 g/mol. Its IUPAC name is 1-[(2S)-2-methylheptyl]-3-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]thiourea.

Molecular Properties

Compound Name1-[(2S)-2-methylheptyl]-3-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]thiourea
PubChem CID9327964
Molecular FormulaC19H27N5O2S
Molecular Weight389.53 g/mol
Exact Mass389.19
IUPAC Name1-[(2S)-2-methylheptyl]-3-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]thiourea
SMILESCCCCC[C@H](C)CNC(=S)NNC(=O)c1nn(C)c(=O)c2ccccc12
InChIInChI=1S/C19H27N5O2S/c1-4-5-6-9-13(2)12-20-19(27)22-21-17(25)16-14-10-7-8-11-15(14)18(26)24(3)23-16/h7-8,10-11,13H,4-6,9,12H2,1-3H3,(H,21,25)(H2,20,22,27)/t13-/m0/s1
InChIKeyFXQMFKJMEDVAHN-ZDUSSCGKSA-N
XLogP2.26
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.53
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[[3-(3-methylbutyl)-4-oxophthalazine-1-carbonyl]amino]thiourea
CID 8767000
1-butyl-3-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]thiourea
CID 8746089
1-[(3-butyl-4-oxophthalazine-1-carbonyl)amino]-3-(3-methylsulfanylpropyl)thiourea
CID 8749401
3-methyl-4-oxo-N-(2-phenylpropyl)phthalazine-1-carboxamide
CID 17400170
1-[[3-(3-methylbutyl)-4-oxophthalazine-1-carbonyl]amino]-3-(3-methylsulfanylpropyl)thiourea
CID 8767024
3-methyl-N-[(2S)-6-methylheptan-2-yl]-4-oxophthalazine-1-carboxamide
CID 2644365
3-methyl-N-(6-methylheptan-2-yl)-4-oxophthalazine-1-carboxamide
CID 18777449
3-methyl-4-oxo-N'-(3-phenylbutanoyl)phthalazine-1-carbohydrazide
CID 42908214
3-methyl-4-oxo-N'-(2-phenylacetyl)phthalazine-1-carbohydrazide
CID 7750621
N'-butanoyl-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 24540583
N'-(2-butylsulfanylpropanoyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 55923112
1-[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]-3-prop-2-enylthiourea
CID 8747100

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-methylheptyl]-3-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]thiourea?
The IUPAC name of 1-[(2S)-2-methylheptyl]-3-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]thiourea (CID 9327964) is 1-[(2S)-2-methylheptyl]-3-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]thiourea.
What is the SMILES notation for 1-[(2S)-2-methylheptyl]-3-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]thiourea?
The canonical SMILES for 1-[(2S)-2-methylheptyl]-3-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]thiourea is CCCCC[C@H](C)CNC(=S)NNC(=O)c1nn(C)c(=O)c2ccccc12.
What is the InChIKey of 1-[(2S)-2-methylheptyl]-3-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]thiourea?
The InChIKey is FXQMFKJMEDVAHN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H27N5O2S/c1-4-5-6-9-13(2)12-20-19(27)22-21-17(25)16-14-10-7-8-11-15(14)18(26)24(3)23-16/h7-8,10-11,13H,4-6,9,12H2,1-3H3,(H,21,25)(H2,20,22,27)/t13-/m0/s1.
What are the key properties of 1-[(2S)-2-methylheptyl]-3-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]thiourea?
1-[(2S)-2-methylheptyl]-3-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]thiourea has a molecular weight of 389.53 g/mol, XLogP of 2.26, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-methylheptyl]-3-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]thiourea is sourced from PubChem (CID 9327964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).