1-[(4S)-6-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-cyanophenyl)thiourea

C19H18ClN3OS — CID 87928673

IUPAC1-[(4S)-6-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-cyanophenyl)thiourea
SMILESCC1(C)C[C@H](NC(=S)Nc2cccc(C#N)c2)c2cc(Cl)ccc2O1
InChIInChI=1S/C19H18ClN3OS/c1-19(2)10-16(15-9-13(20)6-7-17(15)24-19)23-18(25)22-14-5-3-4-12(8-14)11-21/h3-9,16H,10H2,1-2H3,(H2,22,23,25)/t16-/m0/s1
InChIKeyMPACSKWCHWTFLA-INIZCTEOSA-N
MW371.89 g/mol
LogP4.80
Rot. Bonds2

About 1-[(4S)-6-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-cyanophenyl)thiourea

1-[(4S)-6-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-cyanophenyl)thiourea (PubChem CID 87928673) has the molecular formula C19H18ClN3OS and a molecular weight of 371.89 g/mol. Its IUPAC name is 1-[(4S)-6-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-cyanophenyl)thiourea.

Molecular Properties

Compound Name1-[(4S)-6-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-cyanophenyl)thiourea
PubChem CID87928673
Molecular FormulaC19H18ClN3OS
Molecular Weight371.89 g/mol
Exact Mass371.09
IUPAC Name1-[(4S)-6-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-cyanophenyl)thiourea
SMILESCC1(C)C[C@H](NC(=S)Nc2cccc(C#N)c2)c2cc(Cl)ccc2O1
InChIInChI=1S/C19H18ClN3OS/c1-19(2)10-16(15-9-13(20)6-7-17(15)24-19)23-18(25)22-14-5-3-4-12(8-14)11-21/h3-9,16H,10H2,1-2H3,(H2,22,23,25)/t16-/m0/s1
InChIKeyMPACSKWCHWTFLA-INIZCTEOSA-N
XLogP4.80
TPSA57.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.89
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-6-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-cyanophenyl)thiourea?
The IUPAC name of 1-[(4S)-6-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-cyanophenyl)thiourea (CID 87928673) is 1-[(4S)-6-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-cyanophenyl)thiourea.
What is the SMILES notation for 1-[(4S)-6-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-cyanophenyl)thiourea?
The canonical SMILES for 1-[(4S)-6-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-cyanophenyl)thiourea is CC1(C)C[C@H](NC(=S)Nc2cccc(C#N)c2)c2cc(Cl)ccc2O1.
What is the InChIKey of 1-[(4S)-6-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-cyanophenyl)thiourea?
The InChIKey is MPACSKWCHWTFLA-INIZCTEOSA-N. The full InChI is InChI=1S/C19H18ClN3OS/c1-19(2)10-16(15-9-13(20)6-7-17(15)24-19)23-18(25)22-14-5-3-4-12(8-14)11-21/h3-9,16H,10H2,1-2H3,(H2,22,23,25)/t16-/m0/s1.
What are the key properties of 1-[(4S)-6-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-cyanophenyl)thiourea?
1-[(4S)-6-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-cyanophenyl)thiourea has a molecular weight of 371.89 g/mol, XLogP of 4.80, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-6-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-cyanophenyl)thiourea is sourced from PubChem (CID 87928673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).