1-[4-(difluoromethoxy)phenyl]-3-[(2-methyl-1H-indol-5-yl)methyl]thiourea

C18H17F2N3OS — CID 3469845

IUPAC1-[4-(difluoromethoxy)phenyl]-3-[(2-methyl-1H-indol-5-yl)methyl]thiourea
SMILESCc1cc2cc(CNC(=S)Nc3ccc(OC(F)F)cc3)ccc2[nH]1
InChIInChI=1S/C18H17F2N3OS/c1-11-8-13-9-12(2-7-16(13)22-11)10-21-18(25)23-14-3-5-15(6-4-14)24-17(19)20/h2-9,17,22H,10H2,1H3,(H2,21,23,25)
InChIKeyCCKGVFBDIDGUCU-UHFFFAOYSA-N
MW361.42 g/mol
LogP4.56
Rot. Bonds5

About 1-[4-(difluoromethoxy)phenyl]-3-[(2-methyl-1H-indol-5-yl)methyl]thiourea

1-[4-(difluoromethoxy)phenyl]-3-[(2-methyl-1H-indol-5-yl)methyl]thiourea (PubChem CID 3469845) has the molecular formula C18H17F2N3OS and a molecular weight of 361.42 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-3-[(2-methyl-1H-indol-5-yl)methyl]thiourea.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)phenyl]-3-[(2-methyl-1H-indol-5-yl)methyl]thiourea
PubChem CID3469845
Molecular FormulaC18H17F2N3OS
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC Name1-[4-(difluoromethoxy)phenyl]-3-[(2-methyl-1H-indol-5-yl)methyl]thiourea
SMILESCc1cc2cc(CNC(=S)Nc3ccc(OC(F)F)cc3)ccc2[nH]1
InChIInChI=1S/C18H17F2N3OS/c1-11-8-13-9-12(2-7-16(13)22-11)10-21-18(25)23-14-3-5-15(6-4-14)24-17(19)20/h2-9,17,22H,10H2,1H3,(H2,21,23,25)
InChIKeyCCKGVFBDIDGUCU-UHFFFAOYSA-N
XLogP4.56
TPSA49.08 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-ethoxyphenyl)-3-[(2-methyl-1H-indol-5-yl)methyl]thiourea
CID 4101908
1-[(2-methyl-1H-indol-5-yl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 3615848
1-[4-(difluoromethoxy)phenyl]-3-[(4-fluorophenyl)methyl]thiourea
CID 2449597
1-(3-bromophenyl)-3-[(2-methyl-1H-indol-5-yl)methyl]thiourea
CID 5153277
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[4-(dimethylamino)phenyl]thiourea
CID 5018958
(2-methyl-1H-indol-5-yl)methylcarbamic acid
CID 118078535
1-(2-ethyl-6-methylphenyl)-3-[(2-methyl-1H-indol-5-yl)methyl]thiourea
CID 4292478
1-(3-chlorophenyl)-3-[[4-(difluoromethoxy)phenyl]methyl]thiourea
CID 3695859
1-[(3,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)thiourea
CID 3659335
1-[4-(difluoromethoxy)phenyl]-3-(1-hydroxy-2-methylpropan-2-yl)thiourea
CID 8626736
2-[[4-(difluoromethoxy)phenyl]carbamothioylamino]ethyl-diethylazanium
CID 8619731
1-[4-(difluoromethoxy)phenyl]-3-(3-methylsulfanylpropyl)thiourea
CID 8616347

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)phenyl]-3-[(2-methyl-1H-indol-5-yl)methyl]thiourea?
The IUPAC name of 1-[4-(difluoromethoxy)phenyl]-3-[(2-methyl-1H-indol-5-yl)methyl]thiourea (CID 3469845) is 1-[4-(difluoromethoxy)phenyl]-3-[(2-methyl-1H-indol-5-yl)methyl]thiourea.
What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]-3-[(2-methyl-1H-indol-5-yl)methyl]thiourea?
The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-3-[(2-methyl-1H-indol-5-yl)methyl]thiourea is Cc1cc2cc(CNC(=S)Nc3ccc(OC(F)F)cc3)ccc2[nH]1.
What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-3-[(2-methyl-1H-indol-5-yl)methyl]thiourea?
The InChIKey is CCKGVFBDIDGUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N3OS/c1-11-8-13-9-12(2-7-16(13)22-11)10-21-18(25)23-14-3-5-15(6-4-14)24-17(19)20/h2-9,17,22H,10H2,1H3,(H2,21,23,25).
What are the key properties of 1-[4-(difluoromethoxy)phenyl]-3-[(2-methyl-1H-indol-5-yl)methyl]thiourea?
1-[4-(difluoromethoxy)phenyl]-3-[(2-methyl-1H-indol-5-yl)methyl]thiourea has a molecular weight of 361.42 g/mol, XLogP of 4.56, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)phenyl]-3-[(2-methyl-1H-indol-5-yl)methyl]thiourea is sourced from PubChem (CID 3469845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).