O-[3-[(4-methoxyphenyl)carbamoyl]phenyl] N,N-dipropylcarbamothioate

C21H26N2O3S — CID 4999482

IUPACO-[3-[(4-methoxyphenyl)carbamoyl]phenyl] N,N-dipropylcarbamothioate
SMILESCCCN(CCC)C(=S)Oc1cccc(C(=O)Nc2ccc(OC)cc2)c1
InChIInChI=1S/C21H26N2O3S/c1-4-13-23(14-5-2)21(27)26-19-8-6-7-16(15-19)20(24)22-17-9-11-18(25-3)12-10-17/h6-12,15H,4-5,13-14H2,1-3H3,(H,22,24)
InChIKeyRTPRABIRUNQVNL-UHFFFAOYSA-N
MW386.52 g/mol
LogP4.73
Rot. Bonds8

About O-[3-[(4-methoxyphenyl)carbamoyl]phenyl] N,N-dipropylcarbamothioate

O-[3-[(4-methoxyphenyl)carbamoyl]phenyl] N,N-dipropylcarbamothioate (PubChem CID 4999482) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is O-[3-[(4-methoxyphenyl)carbamoyl]phenyl] N,N-dipropylcarbamothioate.

Molecular Properties

Compound NameO-[3-[(4-methoxyphenyl)carbamoyl]phenyl] N,N-dipropylcarbamothioate
PubChem CID4999482
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC NameO-[3-[(4-methoxyphenyl)carbamoyl]phenyl] N,N-dipropylcarbamothioate
SMILESCCCN(CCC)C(=S)Oc1cccc(C(=O)Nc2ccc(OC)cc2)c1
InChIInChI=1S/C21H26N2O3S/c1-4-13-23(14-5-2)21(27)26-19-8-6-7-16(15-19)20(24)22-17-9-11-18(25-3)12-10-17/h6-12,15H,4-5,13-14H2,1-3H3,(H,22,24)
InChIKeyRTPRABIRUNQVNL-UHFFFAOYSA-N
XLogP4.73
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

O-[4-[(4-methoxyphenyl)carbamoyl]phenyl] N-benzyl-N-propylcarbamothioate
CID 3100434
3-N,3-N-diethyl-1-N-(4-methoxyphenyl)benzene-1,3-dicarboxamide
CID 109055871
3-[(4-methoxybenzoyl)amino]-N,N-dipropylbenzamide
CID 26162261
N-[4-(diethylcarbamoyl)phenyl]-3-methoxybenzamide
CID 7942192
3-methoxy-N-[4-(propylamino)phenyl]benzamide
CID 112979702
O-[3-[(4-ethoxyphenyl)carbamoyl]phenyl] N-(4-ethoxyphenyl)carbamothioate
CID 1243978
4-N-(4-methoxyphenyl)-2-N,2-N-dipropylpyridine-2,4-dicarboxamide
CID 109090576
3-N-(3-methoxyphenyl)-1-N-(4-methoxyphenyl)benzene-1,3-dicarboxamide
CID 109057620
ethyl [4-[[4-[(3-methoxybenzoyl)amino]phenyl]carbamoyl]phenyl] carbonate
CID 108930567
3-(4-methoxyphenyl)-1,1-dipropylurea
CID 3574765
3-methoxy-N-[4-(propylsulfonylamino)phenyl]benzamide
CID 47078326
1-N-(3-methoxyphenyl)-4-N,4-N-dipropylbenzene-1,4-dicarboxamide
CID 109049073

Frequently Asked Questions

What is the IUPAC name of O-[3-[(4-methoxyphenyl)carbamoyl]phenyl] N,N-dipropylcarbamothioate?
The IUPAC name of O-[3-[(4-methoxyphenyl)carbamoyl]phenyl] N,N-dipropylcarbamothioate (CID 4999482) is O-[3-[(4-methoxyphenyl)carbamoyl]phenyl] N,N-dipropylcarbamothioate.
What is the SMILES notation for O-[3-[(4-methoxyphenyl)carbamoyl]phenyl] N,N-dipropylcarbamothioate?
The canonical SMILES for O-[3-[(4-methoxyphenyl)carbamoyl]phenyl] N,N-dipropylcarbamothioate is CCCN(CCC)C(=S)Oc1cccc(C(=O)Nc2ccc(OC)cc2)c1.
What is the InChIKey of O-[3-[(4-methoxyphenyl)carbamoyl]phenyl] N,N-dipropylcarbamothioate?
The InChIKey is RTPRABIRUNQVNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-4-13-23(14-5-2)21(27)26-19-8-6-7-16(15-19)20(24)22-17-9-11-18(25-3)12-10-17/h6-12,15H,4-5,13-14H2,1-3H3,(H,22,24).
What are the key properties of O-[3-[(4-methoxyphenyl)carbamoyl]phenyl] N,N-dipropylcarbamothioate?
O-[3-[(4-methoxyphenyl)carbamoyl]phenyl] N,N-dipropylcarbamothioate has a molecular weight of 386.52 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-[3-[(4-methoxyphenyl)carbamoyl]phenyl] N,N-dipropylcarbamothioate is sourced from PubChem (CID 4999482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).