4-butan-2-yloxy-N-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioyl]benzamide

C23H27N3O3S — CID 46761650

IUPAC4-butan-2-yloxy-N-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioyl]benzamide
SMILESCCC(C)Oc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)C3CC3)c2C)cc1
InChIInChI=1S/C23H27N3O3S/c1-4-14(2)29-18-12-10-17(11-13-18)22(28)26-23(30)25-20-7-5-6-19(15(20)3)24-21(27)16-8-9-16/h5-7,10-14,16H,4,8-9H2,1-3H3,(H,24,27)(H2,25,26,28,30)
InChIKeyOOVSQRVDROQINL-UHFFFAOYSA-N
MW425.55 g/mol
LogP4.65
Rot. Bonds7

About 4-butan-2-yloxy-N-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioyl]benzamide

4-butan-2-yloxy-N-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioyl]benzamide (PubChem CID 46761650) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is 4-butan-2-yloxy-N-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-butan-2-yloxy-N-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioyl]benzamide
PubChem CID46761650
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC Name4-butan-2-yloxy-N-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioyl]benzamide
SMILESCCC(C)Oc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)C3CC3)c2C)cc1
InChIInChI=1S/C23H27N3O3S/c1-4-14(2)29-18-12-10-17(11-13-18)22(28)26-23(30)25-20-7-5-6-19(15(20)3)24-21(27)16-8-9-16/h5-7,10-14,16H,4,8-9H2,1-3H3,(H,24,27)(H2,25,26,28,30)
InChIKeyOOVSQRVDROQINL-UHFFFAOYSA-N
XLogP4.65
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioyl]-4-methoxybenzamide
CID 46761550
4-butan-2-yloxy-N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide
CID 17141739
2-[(4-butan-2-yloxybenzoyl)carbamothioylamino]benzamide
CID 2937350
2-[[4-[(2S)-butan-2-yl]oxybenzoyl]carbamothioylamino]benzoate
CID 7278917
4-butan-2-yloxy-N-[(2,4-dimethylphenyl)carbamothioyl]benzamide
CID 17141485
3-butan-2-yloxy-N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide
CID 17150232
N-butan-2-yl-2-[(4-butan-2-yloxybenzoyl)carbamothioylamino]benzamide
CID 17151430
4-butan-2-yloxy-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17141594
N-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 46761554
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-4-butan-2-yloxybenzamide
CID 17141607
4-butan-2-yloxy-N-[(2-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17141656
N-[(4-butan-2-yloxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 17160769

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yloxy-N-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioyl]benzamide?
The IUPAC name of 4-butan-2-yloxy-N-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioyl]benzamide (CID 46761650) is 4-butan-2-yloxy-N-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioyl]benzamide.
What is the SMILES notation for 4-butan-2-yloxy-N-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioyl]benzamide?
The canonical SMILES for 4-butan-2-yloxy-N-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioyl]benzamide is CCC(C)Oc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)C3CC3)c2C)cc1.
What is the InChIKey of 4-butan-2-yloxy-N-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioyl]benzamide?
The InChIKey is OOVSQRVDROQINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-4-14(2)29-18-12-10-17(11-13-18)22(28)26-23(30)25-20-7-5-6-19(15(20)3)24-21(27)16-8-9-16/h5-7,10-14,16H,4,8-9H2,1-3H3,(H,24,27)(H2,25,26,28,30).
What are the key properties of 4-butan-2-yloxy-N-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioyl]benzamide?
4-butan-2-yloxy-N-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioyl]benzamide has a molecular weight of 425.55 g/mol, XLogP of 4.65, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yloxy-N-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioyl]benzamide is sourced from PubChem (CID 46761650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).