N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]-4-hexoxybenzamide

C25H30N4O4S — CID 4934640

IUPACN-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]-4-hexoxybenzamide
SMILESCCCCCCOc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(NC(=O)C3CC3)cc2)cc1
InChIInChI=1S/C25H30N4O4S/c1-2-3-4-5-16-33-21-14-10-18(11-15-21)23(31)27-25(34)29-28-24(32)19-8-12-20(13-9-19)26-22(30)17-6-7-17/h8-15,17H,2-7,16H2,1H3,(H,26,30)(H,28,32)(H2,27,29,31,34)
InChIKeyIDBCSNFJOTYLEZ-UHFFFAOYSA-N
MW482.61 g/mol
LogP3.94
Rot. Bonds10

About N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]-4-hexoxybenzamide

N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]-4-hexoxybenzamide (PubChem CID 4934640) has the molecular formula C25H30N4O4S and a molecular weight of 482.61 g/mol. Its IUPAC name is N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]-4-hexoxybenzamide.

Molecular Properties

Compound NameN-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]-4-hexoxybenzamide
PubChem CID4934640
Molecular FormulaC25H30N4O4S
Molecular Weight482.61 g/mol
Exact Mass482.20
IUPAC NameN-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]-4-hexoxybenzamide
SMILESCCCCCCOc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(NC(=O)C3CC3)cc2)cc1
InChIInChI=1S/C25H30N4O4S/c1-2-3-4-5-16-33-21-14-10-18(11-15-21)23(31)27-25(34)29-28-24(32)19-8-12-20(13-9-19)26-22(30)17-6-7-17/h8-15,17H,2-7,16H2,1H3,(H,26,30)(H,28,32)(H2,27,29,31,34)
InChIKeyIDBCSNFJOTYLEZ-UHFFFAOYSA-N
XLogP3.94
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.61
LogP ≤ 53.94
H-Bond Donors ≤ 54
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

4-hexoxy-N-[[(4-hexoxybenzoyl)amino]carbamothioyl]benzamide
CID 4934719
4-hexoxy-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide
CID 4934688
N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-4-heptoxybenzamide
CID 4951104
3-bromo-4-butoxy-N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide
CID 4956224
N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4951656
4-hexoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]benzamide
CID 4934576
N-[(4-heptoxyphenyl)carbamothioyl]cyclopropanecarboxamide
CID 4951619
4-butan-2-yloxy-N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide
CID 17141739
N-[[(4-chlorobenzoyl)amino]carbamothioyl]-4-heptoxybenzamide
CID 4951050
N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]-4-propoxybenzamide
CID 4939190
N-cyclohexyl-4-[(4-heptoxybenzoyl)carbamothioylamino]benzamide
CID 43878562
4-heptoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide
CID 4951117

Frequently Asked Questions

What is the IUPAC name of N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]-4-hexoxybenzamide?
The IUPAC name of N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]-4-hexoxybenzamide (CID 4934640) is N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]-4-hexoxybenzamide.
What is the SMILES notation for N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]-4-hexoxybenzamide?
The canonical SMILES for N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]-4-hexoxybenzamide is CCCCCCOc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(NC(=O)C3CC3)cc2)cc1.
What is the InChIKey of N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]-4-hexoxybenzamide?
The InChIKey is IDBCSNFJOTYLEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4S/c1-2-3-4-5-16-33-21-14-10-18(11-15-21)23(31)27-25(34)29-28-24(32)19-8-12-20(13-9-19)26-22(30)17-6-7-17/h8-15,17H,2-7,16H2,1H3,(H,26,30)(H,28,32)(H2,27,29,31,34).
What are the key properties of N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]-4-hexoxybenzamide?
N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]-4-hexoxybenzamide has a molecular weight of 482.61 g/mol, XLogP of 3.94, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]-4-hexoxybenzamide is sourced from PubChem (CID 4934640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).